6-bromo-1H-indole-2-carboxylic acid;(3Z)-1-(6-bromo-1H-indol-2-yl)-3-[(methylideneamino)methylidene]pent-4-en-1-one;tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 3-(1H-isoindol-5-ylamino)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-[6-[3-(1H-isoindol-5-ylamino)pyrrolidin-1-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;bis(N-pyrrolidin-3-yl-1H-isoindol-5-amine)

C112H126Br2N22O11 — CID 160644004

About 6-bromo-1H-indole-2-carboxylic acid;(3Z)-1-(6-bromo-1H-indol-2-yl)-3-[(methylideneamino)methylidene]pent-4-en-1-one;tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 3-(1H-isoindol-5-ylamino)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-[6-[3-(1H-isoindol-5-ylamino)pyrrolidin-1-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;bis(N-pyrrolidin-3-yl-1H-isoindol-5-amine)

6-bromo-1H-indole-2-carboxylic acid;(3Z)-1-(6-bromo-1H-indol-2-yl)-3-[(methylideneamino)methylidene]pent-4-en-1-one;tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 3-(1H-isoindol-5-ylamino)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-[6-[3-(1H-isoindol-5-ylamino)pyrrolidin-1-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;bis(N-pyrrolidin-3-yl-1H-isoindol-5-amine) (PubChem CID 160644004) has the molecular formula C112H126Br2N22O11 and a molecular weight of 2116.19 g/mol. Its IUPAC name is 6-bromo-1H-indole-2-carboxylic acid;(3Z)-1-(6-bromo-1H-indol-2-yl)-3-[(methylideneamino)methylidene]pent-4-en-1-one;tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 3-(1H-isoindol-5-ylamino)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-[6-[3-(1H-isoindol-5-ylamino)pyrrolidin-1-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;bis(N-pyrrolidin-3-yl-1H-isoindol-5-amine).

Molecular Properties

• Compound Name: 6-bromo-1H-indole-2-carboxylic acid;(3Z)-1-(6-bromo-1H-indol-2-yl)-3-[(methylideneamino)methylidene]pent-4-en-1-one;tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 3-(1H-isoindol-5-ylamino)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-[6-[3-(1H-isoindol-5-ylamino)pyrrolidin-1-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;bis(N-pyrrolidin-3-yl-1H-isoindol-5-amine)
• PubChem CID: 160644004
• Molecular Formula: C112H126Br2N22O11
• Molecular Weight: 2116.19 g/mol
• Exact Mass: 2112.83
• IUPAC Name: 6-bromo-1H-indole-2-carboxylic acid;(3Z)-1-(6-bromo-1H-indol-2-yl)-3-[(methylideneamino)methylidene]pent-4-en-1-one;tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 3-(1H-isoindol-5-ylamino)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-[6-[3-(1H-isoindol-5-ylamino)pyrrolidin-1-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;bis(N-pyrrolidin-3-yl-1H-isoindol-5-amine)
• SMILES: C1=NCc2ccc(NC3CCNC3)cc21.C1=NCc2ccc(NC3CCNC3)cc21.C=C/C(=C\N=C)CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)(C)OC(=O)N1CCC(Nc2ccc3c(c2)C=NC3)C1.CC(C)(C)OC(=O)n1ncc2cc(N)ccc21.O=C(Cc1ccnnc1)c1cc2ccc(N3CCC(Nc4ccc5c(c4)C=NC5)C3)cc2[nH]1.O=C(O)c1cc2ccc(Br)cc2[nH]1
• InChI: InChI=1S/C26H24N6O.C17H23N3O2.C15H13BrN2O.C12H15N3O2.2C12H15N3.C9H6BrNO2.C9H15NO3/c33-26(9-17-5-7-28-29-13-17)25-11-18-2-4-23(12-24(18)31-25)32-8-6-22(16-32)30-21-3-1-19-14-27-15-20(19)10-21;1-17(2,3)22-16(21)20-7-6-15(11-20)19-14-5-4-12-9-18-10-13(12)8-14;1-3-10(9-17-2)6-15(19)14-7-11-4-5-12(16)8-13(11)18-14;1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;2*1-2-11(15-12-3-4-13-8-12)5-10-7-14-6-9(1)10;10-6-2-1-5-3-8(9(12)13)11-7(5)4-6;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h1-5,7,10-13,15,22,30-31H,6,8-9,14,16H2;4-5,8,10,15,19H,6-7,9,11H2,1-3H3;3-5,7-9,18H,1-2,6H2;4-7H,13H2,1-3H3;2*1-2,5,7,12-13,15H,3-4,6,8H2;1-4,11H,(H,12,13);4-6H2,1-3H3/b;;10-9+
• InChIKey: RJNUGNCYRMJTKY-ZZCLNQJOSA-N
• XLogP: 20.33
• TPSA: 428.10 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2116.19
LogP ≤ 5	20.33
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-indole-2-carboxylic acid;(3Z)-1-(6-bromo-1H-indol-2-yl)-3-[(methylideneamino)methylidene]pent-4-en-1-one;tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 3-(1H-isoindol-5-ylamino)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-[6-[3-(1H-isoindol-5-ylamino)pyrrolidin-1-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;bis(N-pyrrolidin-3-yl-1H-isoindol-5-amine)?

The IUPAC name of 6-bromo-1H-indole-2-carboxylic acid;(3Z)-1-(6-bromo-1H-indol-2-yl)-3-[(methylideneamino)methylidene]pent-4-en-1-one;tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 3-(1H-isoindol-5-ylamino)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-[6-[3-(1H-isoindol-5-ylamino)pyrrolidin-1-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;bis(N-pyrrolidin-3-yl-1H-isoindol-5-amine) (CID 160644004) is 6-bromo-1H-indole-2-carboxylic acid;(3Z)-1-(6-bromo-1H-indol-2-yl)-3-[(methylideneamino)methylidene]pent-4-en-1-one;tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 3-(1H-isoindol-5-ylamino)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-[6-[3-(1H-isoindol-5-ylamino)pyrrolidin-1-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;bis(N-pyrrolidin-3-yl-1H-isoindol-5-amine).

What is the SMILES notation for 6-bromo-1H-indole-2-carboxylic acid;(3Z)-1-(6-bromo-1H-indol-2-yl)-3-[(methylideneamino)methylidene]pent-4-en-1-one;tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 3-(1H-isoindol-5-ylamino)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-[6-[3-(1H-isoindol-5-ylamino)pyrrolidin-1-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;bis(N-pyrrolidin-3-yl-1H-isoindol-5-amine)?

The canonical SMILES for 6-bromo-1H-indole-2-carboxylic acid;(3Z)-1-(6-bromo-1H-indol-2-yl)-3-[(methylideneamino)methylidene]pent-4-en-1-one;tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 3-(1H-isoindol-5-ylamino)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-[6-[3-(1H-isoindol-5-ylamino)pyrrolidin-1-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;bis(N-pyrrolidin-3-yl-1H-isoindol-5-amine) is C1=NCc2ccc(NC3CCNC3)cc21.C1=NCc2ccc(NC3CCNC3)cc21.C=C/C(=C\N=C)CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)(C)OC(=O)N1CCC(Nc2ccc3c(c2)C=NC3)C1.CC(C)(C)OC(=O)n1ncc2cc(N)ccc21.O=C(Cc1ccnnc1)c1cc2ccc(N3CCC(Nc4ccc5c(c4)C=NC5)C3)cc2[nH]1.O=C(O)c1cc2ccc(Br)cc2[nH]1.

What is the InChIKey of 6-bromo-1H-indole-2-carboxylic acid;(3Z)-1-(6-bromo-1H-indol-2-yl)-3-[(methylideneamino)methylidene]pent-4-en-1-one;tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 3-(1H-isoindol-5-ylamino)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-[6-[3-(1H-isoindol-5-ylamino)pyrrolidin-1-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;bis(N-pyrrolidin-3-yl-1H-isoindol-5-amine)?

The InChIKey is RJNUGNCYRMJTKY-ZZCLNQJOSA-N. The full InChI is InChI=1S/C26H24N6O.C17H23N3O2.C15H13BrN2O.C12H15N3O2.2C12H15N3.C9H6BrNO2.C9H15NO3/c33-26(9-17-5-7-28-29-13-17)25-11-18-2-4-23(12-24(18)31-25)32-8-6-22(16-32)30-21-3-1-19-14-27-15-20(19)10-21;1-17(2,3)22-16(21)20-7-6-15(11-20)19-14-5-4-12-9-18-10-13(12)8-14;1-3-10(9-17-2)6-15(19)14-7-11-4-5-12(16)8-13(11)18-14;1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;2*1-2-11(15-12-3-4-13-8-12)5-10-7-14-6-9(1)10;10-6-2-1-5-3-8(9(12)13)11-7(5)4-6;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h1-5,7,10-13,15,22,30-31H,6,8-9,14,16H2;4-5,8,10,15,19H,6-7,9,11H2,1-3H3;3-5,7-9,18H,1-2,6H2;4-7H,13H2,1-3H3;2*1-2,5,7,12-13,15H,3-4,6,8H2;1-4,11H,(H,12,13);4-6H2,1-3H3/b;;10-9+;;;;;.

What are the key properties of 6-bromo-1H-indole-2-carboxylic acid;(3Z)-1-(6-bromo-1H-indol-2-yl)-3-[(methylideneamino)methylidene]pent-4-en-1-one;tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 3-(1H-isoindol-5-ylamino)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-[6-[3-(1H-isoindol-5-ylamino)pyrrolidin-1-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;bis(N-pyrrolidin-3-yl-1H-isoindol-5-amine)?

6-bromo-1H-indole-2-carboxylic acid;(3Z)-1-(6-bromo-1H-indol-2-yl)-3-[(methylideneamino)methylidene]pent-4-en-1-one;tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 3-(1H-isoindol-5-ylamino)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-[6-[3-(1H-isoindol-5-ylamino)pyrrolidin-1-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;bis(N-pyrrolidin-3-yl-1H-isoindol-5-amine) has a molecular weight of 2116.19 g/mol, XLogP of 20.33, 18 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1H-indole-2-carboxylic acid;(3Z)-1-(6-bromo-1H-indol-2-yl)-3-[(methylideneamino)methylidene]pent-4-en-1-one;tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 3-(1H-isoindol-5-ylamino)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-[6-[3-(1H-isoindol-5-ylamino)pyrrolidin-1-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;bis(N-pyrrolidin-3-yl-1H-isoindol-5-amine) is sourced from PubChem (CID 160644004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).