2-[5-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]indole-1-carbonyl]-3,6-dichlorobenzoic acid

C30H25Cl2N3O4 — CID 19804256

IUPAC2-[5-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]indole-1-carbonyl]-3,6-dichlorobenzoic acid
SMILESCCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc2c(ccn2C(=O)c2c(Cl)ccc(Cl)c2C(=O)O)c1
InChIInChI=1S/C30H25Cl2N3O4/c1-3-4-5-25-33-23-10-6-17(2)14-20(23)28(36)35(25)16-18-7-11-24-19(15-18)12-13-34(24)29(37)26-21(31)8-9-22(32)27(26)30(38)39/h6-15H,3-5,16H2,1-2H3,(H,38,39)
InChIKeyWQEGASIMDGYMPQ-UHFFFAOYSA-N
MW562.45 g/mol
LogP6.74
Rot. Bonds7

About 2-[5-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]indole-1-carbonyl]-3,6-dichlorobenzoic acid

2-[5-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]indole-1-carbonyl]-3,6-dichlorobenzoic acid (PubChem CID 19804256) has the molecular formula C30H25Cl2N3O4 and a molecular weight of 562.45 g/mol. Its IUPAC name is 2-[5-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]indole-1-carbonyl]-3,6-dichlorobenzoic acid.

Molecular Properties

Compound Name2-[5-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]indole-1-carbonyl]-3,6-dichlorobenzoic acid
PubChem CID19804256
Molecular FormulaC30H25Cl2N3O4
Molecular Weight562.45 g/mol
Exact Mass561.12
IUPAC Name2-[5-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]indole-1-carbonyl]-3,6-dichlorobenzoic acid
SMILESCCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc2c(ccn2C(=O)c2c(Cl)ccc(Cl)c2C(=O)O)c1
InChIInChI=1S/C30H25Cl2N3O4/c1-3-4-5-25-33-23-10-6-17(2)14-20(23)28(36)35(25)16-18-7-11-24-19(15-18)12-13-34(24)29(37)26-21(31)8-9-22(32)27(26)30(38)39/h6-15H,3-5,16H2,1-2H3,(H,38,39)
InChIKeyWQEGASIMDGYMPQ-UHFFFAOYSA-N
XLogP6.74
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.45
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]indole-1-carbonyl]-3,6-dichlorobenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate
CID 15291262
N-tert-butyl-3-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]thiophene-2-sulfonamide
CID 139612983
4-[(2-butyl-6-methylimidazo[4,5-b]pyridin-3-yl)methyl]benzoic acid
CID 82070616
2-butyl-3-[[4-[[2-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-4-one
CID 67756659
sodium;2-butyl-6-methyl-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]quinazolin-4-one;dihydrogen phosphate
CID 23716304
4-[(2,6-dimethyl-4-oxoquinazolin-3-yl)methyl]-N-hydroxybenzamide
CID 142751614
4-[[2-butyl-5-(piperazine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid
CID 67300414
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
6-acetyl-2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 15233930
N-[3-[[4-(4-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]-2,2-dimethylpropanamide
CID 3188297
2-butyl-6-[(3-methylphenoxy)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19100846
4-[(2-butyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]benzoic acid
CID 19349828

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]indole-1-carbonyl]-3,6-dichlorobenzoic acid?
The IUPAC name of 2-[5-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]indole-1-carbonyl]-3,6-dichlorobenzoic acid (CID 19804256) is 2-[5-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]indole-1-carbonyl]-3,6-dichlorobenzoic acid.
What is the SMILES notation for 2-[5-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]indole-1-carbonyl]-3,6-dichlorobenzoic acid?
The canonical SMILES for 2-[5-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]indole-1-carbonyl]-3,6-dichlorobenzoic acid is CCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc2c(ccn2C(=O)c2c(Cl)ccc(Cl)c2C(=O)O)c1.
What is the InChIKey of 2-[5-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]indole-1-carbonyl]-3,6-dichlorobenzoic acid?
The InChIKey is WQEGASIMDGYMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N3O4/c1-3-4-5-25-33-23-10-6-17(2)14-20(23)28(36)35(25)16-18-7-11-24-19(15-18)12-13-34(24)29(37)26-21(31)8-9-22(32)27(26)30(38)39/h6-15H,3-5,16H2,1-2H3,(H,38,39).
What are the key properties of 2-[5-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]indole-1-carbonyl]-3,6-dichlorobenzoic acid?
2-[5-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]indole-1-carbonyl]-3,6-dichlorobenzoic acid has a molecular weight of 562.45 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]indole-1-carbonyl]-3,6-dichlorobenzoic acid is sourced from PubChem (CID 19804256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).