1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide

C28H24ClN5O3 — CID 58331402

IUPAC1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide
SMILESNc1cccc(Cn2c(C(=O)NCC3CC3)c(-n3c(=O)[nH]c4ccccc4c3=O)c3cc(Cl)ccc32)c1
InChIInChI=1S/C28H24ClN5O3/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/h1-7,10-13,16H,8-9,14-15,30H2,(H,31,35)(H,32,37)
InChIKeyAXYCVNCUVHPLAH-UHFFFAOYSA-N
MW513.99 g/mol
LogP4.06
Rot. Bonds6

About 1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide

1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide (PubChem CID 58331402) has the molecular formula C28H24ClN5O3 and a molecular weight of 513.99 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.

Molecular Properties

Compound Name1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide
PubChem CID58331402
Molecular FormulaC28H24ClN5O3
Molecular Weight513.99 g/mol
Exact Mass513.16
IUPAC Name1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide
SMILESNc1cccc(Cn2c(C(=O)NCC3CC3)c(-n3c(=O)[nH]c4ccccc4c3=O)c3cc(Cl)ccc32)c1
InChIInChI=1S/C28H24ClN5O3/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/h1-7,10-13,16H,8-9,14-15,30H2,(H,31,35)(H,32,37)
InChIKeyAXYCVNCUVHPLAH-UHFFFAOYSA-N
XLogP4.06
TPSA114.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.99
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid
CID 58331551
5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(pyrrolidin-3-ylmethyl)indole-2-carboxamide
CID 90260421
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
1-[1-[(3-aminophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indol-2-yl]ethanone
CID 58240973
methyl 2-[[5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carbonyl]sulfamoyl]benzoate
CID 58331569
5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-(4-methoxyphenyl)sulfonyl-1-methylindole-2-carboxamide
CID 58331457
1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid
CID 58331553
1-benzyl-5-chloro-3-(7-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)indole-2-carboxylic acid
CID 58331350
1-benzyl-5-chloro-3-(5,6-dimethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid
CID 58331603
1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-methylindole-2-carboxylic acid
CID 58331364
1-benzyl-5-chloro-3-(6-methyl-2,4-dioxo-5-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid
CID 58331619
4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 4550261

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?
The IUPAC name of 1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide (CID 58331402) is 1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide.
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?
The canonical SMILES for 1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide is Nc1cccc(Cn2c(C(=O)NCC3CC3)c(-n3c(=O)[nH]c4ccccc4c3=O)c3cc(Cl)ccc32)c1.
What is the InChIKey of 1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide?
The InChIKey is AXYCVNCUVHPLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O3/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/h1-7,10-13,16H,8-9,14-15,30H2,(H,31,35)(H,32,37).
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?
1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide has a molecular weight of 513.99 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 58331402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).