1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid

C24H17BrN4O4 — CID 58331551

IUPAC1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid
SMILESNc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4ccccc4c3=O)c3cc(Br)ccc32)c1
InChIInChI=1S/C24H17BrN4O4/c25-14-8-9-19-17(11-14)20(29-22(30)16-6-1-2-7-18(16)27-24(29)33)21(23(31)32)28(19)12-13-4-3-5-15(26)10-13/h1-11H,12,26H2,(H,27,33)(H,31,32)
InChIKeyLPJKUOUUIMVNCH-UHFFFAOYSA-N
MW505.33 g/mol
LogP3.72
Rot. Bonds4

About 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid

1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid (PubChem CID 58331551) has the molecular formula C24H17BrN4O4 and a molecular weight of 505.33 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid
PubChem CID58331551
Molecular FormulaC24H17BrN4O4
Molecular Weight505.33 g/mol
Exact Mass504.04
IUPAC Name1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid
SMILESNc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4ccccc4c3=O)c3cc(Br)ccc32)c1
InChIInChI=1S/C24H17BrN4O4/c25-14-8-9-19-17(11-14)20(29-22(30)16-6-1-2-7-18(16)27-24(29)33)21(23(31)32)28(19)12-13-4-3-5-15(26)10-13/h1-11H,12,26H2,(H,27,33)(H,31,32)
InChIKeyLPJKUOUUIMVNCH-UHFFFAOYSA-N
XLogP3.72
TPSA123.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.33
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid with MolForge

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Related Compounds

methyl 5-bromo-3-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 1914575
methyl 5-bromo-3-{[(4-phenylpiperazin-1-yl)acetyl]amino}-1H-indole-2-carboxylate
CID 3732111
methyl 5-bromo-3-(2-(4-(2,3-dimethylphenyl)piperazin-1-yl)acetamido)-1H-indole-2-carboxylate
CID 3732461
methyl 5-bromo-3-({[4-(diphenylmethyl)piperazin-1-yl]acetyl}amino)-1H-indole-2-carboxylate
CID 4978124
5-bromo-3-[(4-fluorobenzoyl)amino]-1H-indole-2-carboxylic acid
CID 4680653
methyl 3-{[(4-benzylpiperazin-1-yl)acetyl]amino}-5-bromo-1H-indole-2-carboxylate
CID 1916207
3-[[4-(Cyclopropylcarbamoylamino)benzoyl]amino]-1-methylindole-2-carboxylic acid
CID 172472232
3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-oxo-1,2-dihydroindazol-5-yl)methyl]indole-2-carboxylic acid
CID 58331562
3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
CID 68299693
3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid
CID 68299831
1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 68299833
1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 90260451

Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid (CID 58331551) is 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid is Nc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4ccccc4c3=O)c3cc(Br)ccc32)c1.
What is the InChIKey of 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid?
The InChIKey is LPJKUOUUIMVNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN4O4/c25-14-8-9-19-17(11-14)20(29-22(30)16-6-1-2-7-18(16)27-24(29)33)21(23(31)32)28(19)12-13-4-3-5-15(26)10-13/h1-11H,12,26H2,(H,27,33)(H,31,32).
What are the key properties of 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid?
1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid has a molecular weight of 505.33 g/mol, XLogP of 3.72, 4 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-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 58331551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).