3-(2-aminoethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-aminoethyl)-5-chloro-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide;1-[3-(2-azidoethyl)-5-chloro-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;tert-butyl N-[2-[5-chloro-2-[4-(4-piperidin-1-ylphenyl)butanoyl]-1H-indol-3-yl]ethyl]carbamate;1-[5-chloro-3-(2-isothiocyanatoethyl)-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;5-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid;6-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate

C164H179Cl8N23O17S — CID 158757376

About 3-(2-aminoethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-aminoethyl)-5-chloro-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide;1-[3-(2-azidoethyl)-5-chloro-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;tert-butyl N-[2-[5-chloro-2-[4-(4-piperidin-1-ylphenyl)butanoyl]-1H-indol-3-yl]ethyl]carbamate;1-[5-chloro-3-(2-isothiocyanatoethyl)-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;5-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid;6-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate

3-(2-aminoethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-aminoethyl)-5-chloro-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide;1-[3-(2-azidoethyl)-5-chloro-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;tert-butyl N-[2-[5-chloro-2-[4-(4-piperidin-1-ylphenyl)butanoyl]-1H-indol-3-yl]ethyl]carbamate;1-[5-chloro-3-(2-isothiocyanatoethyl)-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;5-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid;6-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate (PubChem CID 158757376) has the molecular formula C164H179Cl8N23O17S and a molecular weight of 3060.07 g/mol. Its IUPAC name is 3-(2-aminoethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-aminoethyl)-5-chloro-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide;1-[3-(2-azidoethyl)-5-chloro-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;tert-butyl N-[2-[5-chloro-2-[4-(4-piperidin-1-ylphenyl)butanoyl]-1H-indol-3-yl]ethyl]carbamate;1-[5-chloro-3-(2-isothiocyanatoethyl)-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;5-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid;6-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: 3-(2-aminoethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-aminoethyl)-5-chloro-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide;1-[3-(2-azidoethyl)-5-chloro-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;tert-butyl N-[2-[5-chloro-2-[4-(4-piperidin-1-ylphenyl)butanoyl]-1H-indol-3-yl]ethyl]carbamate;1-[5-chloro-3-(2-isothiocyanatoethyl)-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;5-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid;6-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate
• PubChem CID: 158757376
• Molecular Formula: C164H179Cl8N23O17S
• Molecular Weight: 3060.07 g/mol
• Exact Mass: 3054.11
• IUPAC Name: 3-(2-aminoethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-aminoethyl)-5-chloro-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide;1-[3-(2-azidoethyl)-5-chloro-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;tert-butyl N-[2-[5-chloro-2-[4-(4-piperidin-1-ylphenyl)butanoyl]-1H-indol-3-yl]ethyl]carbamate;1-[5-chloro-3-(2-isothiocyanatoethyl)-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;5-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid;6-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)NCCc1c(C(=O)CCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12.CC(C)(C)OC(=O)NCCc1c(C(=O)O)[nH]c2ccc(Cl)cc12.CCOC(=O)c1[nH]c2ccc(Cl)cc2c1CCN1C(=O)c2ccccc2C1=O.NCCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12.NCCc1c(C(=O)O)[nH]c2ccc(Cl)cc12.O=C(CCCc1ccc(N2CCCCC2)cc1)c1[nH]c2ccc(Cl)cc2c1CCN=C=S.O=C1NCCc2c1[nH]c1ccc(Cl)cc21.[N-]=[N+]=NCCc1c(C(=O)CCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12
• InChI: InChI=1S/C30H38ClN3O3.C26H28ClN3OS.C25H28ClN5O.C24H29ClN4O.C21H17ClN2O4.C16H19ClN2O4.C11H11ClN2O2.C11H9ClN2O/c1-30(2,3)37-29(36)32-17-16-24-25-20-22(31)12-15-26(25)33-28(24)27(35)9-7-8-21-10-13-23(14-11-21)34-18-5-4-6-19-34;27-20-9-12-24-23(17-20)22(13-14-28-18-32)26(29-24)25(31)6-4-5-19-7-10-21(11-8-19)30-15-2-1-3-16-30;26-19-9-12-23-22(17-19)21(13-14-28-30-27)25(29-23)24(32)6-4-5-18-7-10-20(11-8-18)31-15-2-1-3-16-31;25-18-6-9-22-21(16-18)20(10-12-26)23(28-22)24(30)27-13-11-17-4-7-19(8-5-17)29-14-2-1-3-15-29;1-2-28-21(27)18-13(16-11-12(22)7-8-17(16)23-18)9-10-24-19(25)14-5-3-4-6-15(14)20(24)26;1-16(2,3)23-15(22)18-7-6-10-11-8-9(17)4-5-12(11)19-13(10)14(20)21;12-6-1-2-9-8(5-6)7(3-4-13)10(14-9)11(15)16;12-6-1-2-9-8(5-6)7-3-4-13-11(15)10(7)14-9/h10-15,20,33H,4-9,16-19H2,1-3H3,(H,32,36);2*7-12,17,29H,1-6,13-16H2;4-9,16,28H,1-3,10-15,26H2,(H,27,30);3-8,11,23H,2,9-10H2,1H3;4-5,8,19H,6-7H2,1-3H3,(H,18,22)(H,20,21);1-2,5,14H,3-4,13H2,(H,15,16);1-2,5,14H,3-4H2,(H,13,15)
• InChIKey: IOFWGAANMBYPCM-UHFFFAOYSA-N
• XLogP: 36.45
• TPSA: 576.79 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 46
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3060.07
LogP ≤ 5	36.45
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-aminoethyl)-5-chloro-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide;1-[3-(2-azidoethyl)-5-chloro-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;tert-butyl N-[2-[5-chloro-2-[4-(4-piperidin-1-ylphenyl)butanoyl]-1H-indol-3-yl]ethyl]carbamate;1-[5-chloro-3-(2-isothiocyanatoethyl)-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;5-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid;6-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate?

The IUPAC name of 3-(2-aminoethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-aminoethyl)-5-chloro-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide;1-[3-(2-azidoethyl)-5-chloro-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;tert-butyl N-[2-[5-chloro-2-[4-(4-piperidin-1-ylphenyl)butanoyl]-1H-indol-3-yl]ethyl]carbamate;1-[5-chloro-3-(2-isothiocyanatoethyl)-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;5-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid;6-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate (CID 158757376) is 3-(2-aminoethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-aminoethyl)-5-chloro-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide;1-[3-(2-azidoethyl)-5-chloro-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;tert-butyl N-[2-[5-chloro-2-[4-(4-piperidin-1-ylphenyl)butanoyl]-1H-indol-3-yl]ethyl]carbamate;1-[5-chloro-3-(2-isothiocyanatoethyl)-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;5-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid;6-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate.

What is the SMILES notation for 3-(2-aminoethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-aminoethyl)-5-chloro-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide;1-[3-(2-azidoethyl)-5-chloro-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;tert-butyl N-[2-[5-chloro-2-[4-(4-piperidin-1-ylphenyl)butanoyl]-1H-indol-3-yl]ethyl]carbamate;1-[5-chloro-3-(2-isothiocyanatoethyl)-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;5-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid;6-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate?

The canonical SMILES for 3-(2-aminoethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-aminoethyl)-5-chloro-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide;1-[3-(2-azidoethyl)-5-chloro-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;tert-butyl N-[2-[5-chloro-2-[4-(4-piperidin-1-ylphenyl)butanoyl]-1H-indol-3-yl]ethyl]carbamate;1-[5-chloro-3-(2-isothiocyanatoethyl)-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;5-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid;6-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate is CC(C)(C)OC(=O)NCCc1c(C(=O)CCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12.CC(C)(C)OC(=O)NCCc1c(C(=O)O)[nH]c2ccc(Cl)cc12.CCOC(=O)c1[nH]c2ccc(Cl)cc2c1CCN1C(=O)c2ccccc2C1=O.NCCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12.NCCc1c(C(=O)O)[nH]c2ccc(Cl)cc12.O=C(CCCc1ccc(N2CCCCC2)cc1)c1[nH]c2ccc(Cl)cc2c1CCN=C=S.O=C1NCCc2c1[nH]c1ccc(Cl)cc21.[N-]=[N+]=NCCc1c(C(=O)CCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12.

What is the InChIKey of 3-(2-aminoethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-aminoethyl)-5-chloro-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide;1-[3-(2-azidoethyl)-5-chloro-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;tert-butyl N-[2-[5-chloro-2-[4-(4-piperidin-1-ylphenyl)butanoyl]-1H-indol-3-yl]ethyl]carbamate;1-[5-chloro-3-(2-isothiocyanatoethyl)-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;5-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid;6-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate?

The InChIKey is IOFWGAANMBYPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN3O3.C26H28ClN3OS.C25H28ClN5O.C24H29ClN4O.C21H17ClN2O4.C16H19ClN2O4.C11H11ClN2O2.C11H9ClN2O/c1-30(2,3)37-29(36)32-17-16-24-25-20-22(31)12-15-26(25)33-28(24)27(35)9-7-8-21-10-13-23(14-11-21)34-18-5-4-6-19-34;27-20-9-12-24-23(17-20)22(13-14-28-18-32)26(29-24)25(31)6-4-5-19-7-10-21(11-8-19)30-15-2-1-3-16-30;26-19-9-12-23-22(17-19)21(13-14-28-30-27)25(29-23)24(32)6-4-5-18-7-10-20(11-8-18)31-15-2-1-3-16-31;25-18-6-9-22-21(16-18)20(10-12-26)23(28-22)24(30)27-13-11-17-4-7-19(8-5-17)29-14-2-1-3-15-29;1-2-28-21(27)18-13(16-11-12(22)7-8-17(16)23-18)9-10-24-19(25)14-5-3-4-6-15(14)20(24)26;1-16(2,3)23-15(22)18-7-6-10-11-8-9(17)4-5-12(11)19-13(10)14(20)21;12-6-1-2-9-8(5-6)7(3-4-13)10(14-9)11(15)16;12-6-1-2-9-8(5-6)7-3-4-13-11(15)10(7)14-9/h10-15,20,33H,4-9,16-19H2,1-3H3,(H,32,36);2*7-12,17,29H,1-6,13-16H2;4-9,16,28H,1-3,10-15,26H2,(H,27,30);3-8,11,23H,2,9-10H2,1H3;4-5,8,19H,6-7H2,1-3H3,(H,18,22)(H,20,21);1-2,5,14H,3-4,13H2,(H,15,16);1-2,5,14H,3-4H2,(H,13,15).

What are the key properties of 3-(2-aminoethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-aminoethyl)-5-chloro-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide;1-[3-(2-azidoethyl)-5-chloro-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;tert-butyl N-[2-[5-chloro-2-[4-(4-piperidin-1-ylphenyl)butanoyl]-1H-indol-3-yl]ethyl]carbamate;1-[5-chloro-3-(2-isothiocyanatoethyl)-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;5-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid;6-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate?

3-(2-aminoethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-aminoethyl)-5-chloro-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide;1-[3-(2-azidoethyl)-5-chloro-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;tert-butyl N-[2-[5-chloro-2-[4-(4-piperidin-1-ylphenyl)butanoyl]-1H-indol-3-yl]ethyl]carbamate;1-[5-chloro-3-(2-isothiocyanatoethyl)-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;5-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid;6-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate has a molecular weight of 3060.07 g/mol, XLogP of 36.45, 46 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-aminoethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-aminoethyl)-5-chloro-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide;1-[3-(2-azidoethyl)-5-chloro-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;tert-butyl N-[2-[5-chloro-2-[4-(4-piperidin-1-ylphenyl)butanoyl]-1H-indol-3-yl]ethyl]carbamate;1-[5-chloro-3-(2-isothiocyanatoethyl)-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;5-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid;6-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 158757376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).