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'}

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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).