1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-N,N-dimethylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-5-chloro-N-cyclopropyl-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-N-(2-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,6-dioxo-1,3-diazinan-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid

C99H78BrCl3N18O16S — CID 159243261

About 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-N,N-dimethylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-5-chloro-N-cyclopropyl-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-N-(2-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,6-dioxo-1,3-diazinan-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid

1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-N,N-dimethylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-5-chloro-N-cyclopropyl-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-N-(2-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,6-dioxo-1,3-diazinan-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid (PubChem CID 159243261) has the molecular formula C99H78BrCl3N18O16S and a molecular weight of 1994.15 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-N,N-dimethylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-5-chloro-N-cyclopropyl-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-N-(2-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,6-dioxo-1,3-diazinan-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-N,N-dimethylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-5-chloro-N-cyclopropyl-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-N-(2-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,6-dioxo-1,3-diazinan-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
• PubChem CID: 159243261
• Molecular Formula: C99H78BrCl3N18O16S
• Molecular Weight: 1994.15 g/mol
• Exact Mass: 1990.38
• IUPAC Name: 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-N,N-dimethylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-5-chloro-N-cyclopropyl-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-N-(2-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,6-dioxo-1,3-diazinan-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
• SMILES: CN(C)C(=O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Br)ccc2n1Cc1cccc(N)c1.COc1cccc(Cn2c(C(=O)O)c(N3C(=O)CCNC3=O)c3cc(Cl)ccc32)c1.Cn1c(C(=O)NS(=O)(=O)c2ccccc2C#N)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc21.Nc1cccc(Cn2c(C(=O)NC3CC3)c(-n3c(=O)[nH]c4ccccc4c3=O)c3cc(Cl)ccc32)c1
• InChI: InChI=1S/C27H22ClN5O3.C26H22BrN5O3.C25H16ClN5O5S.C21H18ClN3O5/c28-16-8-11-22-20(13-16)23(33-26(35)19-6-1-2-7-21(19)31-27(33)36)24(25(34)30-18-9-10-18)32(22)14-15-4-3-5-17(29)12-15;1-30(2)25(34)23-22(32-24(33)18-8-3-4-9-20(18)29-26(32)35)19-13-16(27)10-11-21(19)31(23)14-15-6-5-7-17(28)12-15;1-30-19-11-10-15(26)12-17(19)21(31-24(33)16-7-3-4-8-18(16)28-25(31)34)22(30)23(32)29-37(35,36)20-9-5-2-6-14(20)13-27;1-30-14-4-2-3-12(9-14)11-24-16-6-5-13(22)10-15(16)18(19(24)20(27)28)25-17(26)7-8-23-21(25)29/h1-8,11-13,18H,9-10,14,29H2,(H,30,34)(H,31,36);3-13H,14,28H2,1-2H3,(H,29,35);2-12H,1H3,(H,28,34)(H,29,32);2-6,9-10H,7-8,11H2,1H3,(H,23,29)(H,27,28)
• InChIKey: KUIZJVLWDDCLHY-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 468.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1994.15
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-N,N-dimethylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-5-chloro-N-cyclopropyl-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-N-(2-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,6-dioxo-1,3-diazinan-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?

The IUPAC name of 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-N,N-dimethylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-5-chloro-N-cyclopropyl-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-N-(2-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,6-dioxo-1,3-diazinan-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid (CID 159243261) is 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-N,N-dimethylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-5-chloro-N-cyclopropyl-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-N-(2-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,6-dioxo-1,3-diazinan-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid.

What is the SMILES notation for 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-N,N-dimethylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-5-chloro-N-cyclopropyl-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-N-(2-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,6-dioxo-1,3-diazinan-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?

The canonical SMILES for 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-N,N-dimethylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-5-chloro-N-cyclopropyl-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-N-(2-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,6-dioxo-1,3-diazinan-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid is CN(C)C(=O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Br)ccc2n1Cc1cccc(N)c1.COc1cccc(Cn2c(C(=O)O)c(N3C(=O)CCNC3=O)c3cc(Cl)ccc32)c1.Cn1c(C(=O)NS(=O)(=O)c2ccccc2C#N)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc21.Nc1cccc(Cn2c(C(=O)NC3CC3)c(-n3c(=O)[nH]c4ccccc4c3=O)c3cc(Cl)ccc32)c1.

What is the InChIKey of 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-N,N-dimethylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-5-chloro-N-cyclopropyl-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-N-(2-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,6-dioxo-1,3-diazinan-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?

The InChIKey is KUIZJVLWDDCLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O3.C26H22BrN5O3.C25H16ClN5O5S.C21H18ClN3O5/c28-16-8-11-22-20(13-16)23(33-26(35)19-6-1-2-7-21(19)31-27(33)36)24(25(34)30-18-9-10-18)32(22)14-15-4-3-5-17(29)12-15;1-30(2)25(34)23-22(32-24(33)18-8-3-4-9-20(18)29-26(32)35)19-13-16(27)10-11-21(19)31(23)14-15-6-5-7-17(28)12-15;1-30-19-11-10-15(26)12-17(19)21(31-24(33)16-7-3-4-8-18(16)28-25(31)34)22(30)23(32)29-37(35,36)20-9-5-2-6-14(20)13-27;1-30-14-4-2-3-12(9-14)11-24-16-6-5-13(22)10-15(16)18(19(24)20(27)28)25-17(26)7-8-23-21(25)29/h1-8,11-13,18H,9-10,14,29H2,(H,30,34)(H,31,36);3-13H,14,28H2,1-2H3,(H,29,35);2-12H,1H3,(H,28,34)(H,29,32);2-6,9-10H,7-8,11H2,1H3,(H,23,29)(H,27,28).

What are the key properties of 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-N,N-dimethylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-5-chloro-N-cyclopropyl-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-N-(2-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,6-dioxo-1,3-diazinan-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?

1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-N,N-dimethylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-5-chloro-N-cyclopropyl-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-N-(2-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,6-dioxo-1,3-diazinan-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 1994.15 g/mol, XLogP of 13.85, 18 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-N,N-dimethylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-5-chloro-N-cyclopropyl-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-N-(2-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,6-dioxo-1,3-diazinan-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 159243261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).