1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-(2-phenylethyl)indole-2-carboxylic acid;5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid

C99H73Cl3F6N12O17S — CID 160901341

About 1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-(2-phenylethyl)indole-2-carboxylic acid;5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid

1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-(2-phenylethyl)indole-2-carboxylic acid;5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 160901341) has the molecular formula C99H73Cl3F6N12O17S and a molecular weight of 1955.15 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-(2-phenylethyl)indole-2-carboxylic acid;5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-(2-phenylethyl)indole-2-carboxylic acid;5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
• PubChem CID: 160901341
• Molecular Formula: C99H73Cl3F6N12O17S
• Molecular Weight: 1955.15 g/mol
• Exact Mass: 1952.39
• IUPAC Name: 1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-(2-phenylethyl)indole-2-carboxylic acid;5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
• SMILES: COc1cccc(Cn2c(C(=O)O)c(N3C(=O)CCC3=O)c3cc(Cl)ccc32)c1.Nc1cccc(Cn2c(C(=O)NCC3CC3)c(-n3c(=O)[nH]c4ccccc4c3=O)c3cc(Cl)ccc32)c1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccc(OC(F)(F)F)c1.O=C(O)c1c(N2C(=O)Cc3ccccc3C2=O)c2cc(Cl)ccc2n1CCc1ccccc1
• InChI: InChI=1S/C28H24ClN5O3.C26H19ClN2O4.C24H13F6N3O5S.C21H17ClN2O5/c29-18-10-11-23-21(13-18)24(34-27(36)20-6-1-2-7-22(20)32-28(34)37)25(26(35)31-14-16-8-9-16)33(23)15-17-4-3-5-19(30)12-17;27-18-10-11-21-20(15-18)23(29-22(30)14-17-8-4-5-9-19(17)25(29)31)24(26(32)33)28(21)13-12-16-6-2-1-3-7-16;25-23(26,27)12-4-5-17-14(7-12)18(33-20(34)15-9-39-10-16(15)31-22(33)37)19(21(35)36)32(17)8-11-2-1-3-13(6-11)38-24(28,29)30;1-29-14-4-2-3-12(9-14)11-23-16-6-5-13(22)10-15(16)19(20(23)21(27)28)24-17(25)7-8-18(24)26/h1-7,10-13,16H,8-9,14-15,30H2,(H,31,35)(H,32,37);1-11,15H,12-14H2,(H,32,33);1-7,9-10H,8H2,(H,31,37)(H,35,36);2-6,9-10H,7-8,11H2,1H3,(H,27,28)
• InChIKey: SPNUFAPWOLPYDX-UHFFFAOYSA-N
• XLogP: 18.08
• TPSA: 389.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1955.15
LogP ≤ 5	18.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-(2-phenylethyl)indole-2-carboxylic acid;5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

The IUPAC name of 1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-(2-phenylethyl)indole-2-carboxylic acid;5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (CID 160901341) is 1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-(2-phenylethyl)indole-2-carboxylic acid;5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

What is the SMILES notation for 1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-(2-phenylethyl)indole-2-carboxylic acid;5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

The canonical SMILES for 1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-(2-phenylethyl)indole-2-carboxylic acid;5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is COc1cccc(Cn2c(C(=O)O)c(N3C(=O)CCC3=O)c3cc(Cl)ccc32)c1.Nc1cccc(Cn2c(C(=O)NCC3CC3)c(-n3c(=O)[nH]c4ccccc4c3=O)c3cc(Cl)ccc32)c1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccc(OC(F)(F)F)c1.O=C(O)c1c(N2C(=O)Cc3ccccc3C2=O)c2cc(Cl)ccc2n1CCc1ccccc1.

What is the InChIKey of 1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-(2-phenylethyl)indole-2-carboxylic acid;5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

The InChIKey is SPNUFAPWOLPYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O3.C26H19ClN2O4.C24H13F6N3O5S.C21H17ClN2O5/c29-18-10-11-23-21(13-18)24(34-27(36)20-6-1-2-7-22(20)32-28(34)37)25(26(35)31-14-16-8-9-16)33(23)15-17-4-3-5-19(30)12-17;27-18-10-11-21-20(15-18)23(29-22(30)14-17-8-4-5-9-19(17)25(29)31)24(26(32)33)28(21)13-12-16-6-2-1-3-7-16;25-23(26,27)12-4-5-17-14(7-12)18(33-20(34)15-9-39-10-16(15)31-22(33)37)19(21(35)36)32(17)8-11-2-1-3-13(6-11)38-24(28,29)30;1-29-14-4-2-3-12(9-14)11-23-16-6-5-13(22)10-15(16)19(20(23)21(27)28)24-17(25)7-8-18(24)26/h1-7,10-13,16H,8-9,14-15,30H2,(H,31,35)(H,32,37);1-11,15H,12-14H2,(H,32,33);1-7,9-10H,8H2,(H,31,37)(H,35,36);2-6,9-10H,7-8,11H2,1H3,(H,27,28).

What are the key properties of 1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-(2-phenylethyl)indole-2-carboxylic acid;5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-(2-phenylethyl)indole-2-carboxylic acid;5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 1955.15 g/mol, XLogP of 18.08, 21 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-(2-phenylethyl)indole-2-carboxylic acid;5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 160901341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).