bis(1-amino-N-(2-aminoethyl)-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide);6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid;tert-butyl N-[6-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate;ethyl 6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate

C93H119Br5N16O15 — CID 159671363

About bis(1-amino-N-(2-aminoethyl)-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide);6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid;tert-butyl N-[6-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate;ethyl 6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate

bis(1-amino-N-(2-aminoethyl)-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide);6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid;tert-butyl N-[6-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate;ethyl 6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate (PubChem CID 159671363) has the molecular formula C93H119Br5N16O15 and a molecular weight of 2100.59 g/mol. Its IUPAC name is bis(1-amino-N-(2-aminoethyl)-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide);6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid;tert-butyl N-[6-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate;ethyl 6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate.

Molecular Properties

• Compound Name: bis(1-amino-N-(2-aminoethyl)-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide);6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid;tert-butyl N-[6-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate;ethyl 6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate
• PubChem CID: 159671363
• Molecular Formula: C93H119Br5N16O15
• Molecular Weight: 2100.59 g/mol
• Exact Mass: 2094.50
• IUPAC Name: bis(1-amino-N-(2-aminoethyl)-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide);6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid;tert-butyl N-[6-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate;ethyl 6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate
• SMILES: CC(C)(C)OC(=O)NC1CC(C(=O)O)Cc2c1[nH]c1ccc(Br)cc21.CC(C)(C)OC(=O)NCCNC(=O)C1Cc2c([nH]c3ccc(Br)cc23)C(NC(=O)OC(C)(C)C)C1.CCOC(=O)C1Cc2c([nH]c3ccc(Br)cc23)C(NC(=O)OC(C)(C)C)C1.NCCNC(=O)C1Cc2c([nH]c3ccc(Br)cc23)C(N)C1.NCCNC(=O)C1Cc2c([nH]c3ccc(Br)cc23)C(N)C1
• InChI: InChI=1S/C25H35BrN4O5.C20H25BrN2O4.C18H21BrN2O4.2C15H19BrN4O/c1-24(2,3)34-22(32)28-10-9-27-21(31)14-11-17-16-13-15(26)7-8-18(16)29-20(17)19(12-14)30-23(33)35-25(4,5)6;1-5-26-18(24)11-8-14-13-10-12(21)6-7-15(13)22-17(14)16(9-11)23-19(25)27-20(2,3)4;1-18(2,3)25-17(24)21-14-7-9(16(22)23)6-12-11-8-10(19)4-5-13(11)20-15(12)14;2*16-9-1-2-13-10(7-9)11-5-8(15(21)19-4-3-17)6-12(18)14(11)20-13/h7-8,13-14,19,29H,9-12H2,1-6H3,(H,27,31)(H,28,32)(H,30,33);6-7,10-11,16,22H,5,8-9H2,1-4H3,(H,23,25);4-5,8-9,14,20H,6-7H2,1-3H3,(H,21,24)(H,22,23);2*1-2,7-8,12,20H,3-6,17-18H2,(H,19,21)
• InChIKey: MUAPTMUUHAOIHL-UHFFFAOYSA-N
• XLogP: 16.60
• TPSA: 487.25 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2100.59
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1-amino-N-(2-aminoethyl)-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide);6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid;tert-butyl N-[6-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate;ethyl 6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate?

The IUPAC name of bis(1-amino-N-(2-aminoethyl)-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide);6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid;tert-butyl N-[6-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate;ethyl 6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate (CID 159671363) is bis(1-amino-N-(2-aminoethyl)-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide);6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid;tert-butyl N-[6-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate;ethyl 6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate.

What is the SMILES notation for bis(1-amino-N-(2-aminoethyl)-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide);6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid;tert-butyl N-[6-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate;ethyl 6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate?

The canonical SMILES for bis(1-amino-N-(2-aminoethyl)-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide);6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid;tert-butyl N-[6-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate;ethyl 6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate is CC(C)(C)OC(=O)NC1CC(C(=O)O)Cc2c1[nH]c1ccc(Br)cc21.CC(C)(C)OC(=O)NCCNC(=O)C1Cc2c([nH]c3ccc(Br)cc23)C(NC(=O)OC(C)(C)C)C1.CCOC(=O)C1Cc2c([nH]c3ccc(Br)cc23)C(NC(=O)OC(C)(C)C)C1.NCCNC(=O)C1Cc2c([nH]c3ccc(Br)cc23)C(N)C1.NCCNC(=O)C1Cc2c([nH]c3ccc(Br)cc23)C(N)C1.

What is the InChIKey of bis(1-amino-N-(2-aminoethyl)-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide);6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid;tert-butyl N-[6-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate;ethyl 6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate?

The InChIKey is MUAPTMUUHAOIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BrN4O5.C20H25BrN2O4.C18H21BrN2O4.2C15H19BrN4O/c1-24(2,3)34-22(32)28-10-9-27-21(31)14-11-17-16-13-15(26)7-8-18(16)29-20(17)19(12-14)30-23(33)35-25(4,5)6;1-5-26-18(24)11-8-14-13-10-12(21)6-7-15(13)22-17(14)16(9-11)23-19(25)27-20(2,3)4;1-18(2,3)25-17(24)21-14-7-9(16(22)23)6-12-11-8-10(19)4-5-13(11)20-15(12)14;2*16-9-1-2-13-10(7-9)11-5-8(15(21)19-4-3-17)6-12(18)14(11)20-13/h7-8,13-14,19,29H,9-12H2,1-6H3,(H,27,31)(H,28,32)(H,30,33);6-7,10-11,16,22H,5,8-9H2,1-4H3,(H,23,25);4-5,8-9,14,20H,6-7H2,1-3H3,(H,21,24)(H,22,23);2*1-2,7-8,12,20H,3-6,17-18H2,(H,19,21).

What are the key properties of bis(1-amino-N-(2-aminoethyl)-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide);6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid;tert-butyl N-[6-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate;ethyl 6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate?

bis(1-amino-N-(2-aminoethyl)-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide);6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid;tert-butyl N-[6-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate;ethyl 6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate has a molecular weight of 2100.59 g/mol, XLogP of 16.60, 16 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-amino-N-(2-aminoethyl)-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide);6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid;tert-butyl N-[6-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate;ethyl 6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate is sourced from PubChem (CID 159671363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).