[2-[[2-bromo-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]quinolin-3-yl] prop-2-enoate

C29H21BrN4O4 — CID 174403780

IUPAC[2-[[2-bromo-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]quinolin-3-yl] prop-2-enoate
SMILESC=CC(=O)Oc1cc2ccccc2nc1NC(=O)c1ccc(C(=O)NCc2ccc3cc[nH]c3c2)cc1Br
InChIInChI=1S/C29H21BrN4O4/c1-2-26(35)38-25-15-19-5-3-4-6-23(19)33-27(25)34-29(37)21-10-9-20(14-22(21)30)28(36)32-16-17-7-8-18-11-12-31-24(18)13-17/h2-15,31H,1,16H2,(H,32,36)(H,33,34,37)
InChIKeyUYKVHDPDIWCGOI-UHFFFAOYSA-N
MW569.42 g/mol
LogP5.75
Rot. Bonds7

About [2-[[2-bromo-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]quinolin-3-yl] prop-2-enoate

[2-[[2-bromo-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]quinolin-3-yl] prop-2-enoate (PubChem CID 174403780) has the molecular formula C29H21BrN4O4 and a molecular weight of 569.42 g/mol. Its IUPAC name is [2-[[2-bromo-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]quinolin-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-bromo-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]quinolin-3-yl] prop-2-enoate
PubChem CID174403780
Molecular FormulaC29H21BrN4O4
Molecular Weight569.42 g/mol
Exact Mass568.07
IUPAC Name[2-[[2-bromo-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]quinolin-3-yl] prop-2-enoate
SMILESC=CC(=O)Oc1cc2ccccc2nc1NC(=O)c1ccc(C(=O)NCc2ccc3cc[nH]c3c2)cc1Br
InChIInChI=1S/C29H21BrN4O4/c1-2-26(35)38-25-15-19-5-3-4-6-23(19)33-27(25)34-29(37)21-10-9-20(14-22(21)30)28(36)32-16-17-7-8-18-11-12-31-24(18)13-17/h2-15,31H,1,16H2,(H,32,36)(H,33,34,37)
InChIKeyUYKVHDPDIWCGOI-UHFFFAOYSA-N
XLogP5.75
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.42
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[2-bromo-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]quinolin-3-yl] prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]quinolin-3-yl] prop-2-enoate
CID 174403037
[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]furan-3-yl] prop-2-enoate
CID 174418203
methyl (Z)-2-[[2-chloro-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]-3-quinolin-3-ylprop-2-enoate
CID 70028702
[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]thiophen-3-yl] prop-2-enoate
CID 174404285
2-chloro-4-N-(1H-indol-6-ylmethyl)benzene-1,4-dicarboxamide
CID 141037783
2-bromo-4-N-[(3-hydroxyphenyl)methyl]-1-N-(3-quinolin-2-ylprop-1-en-2-yl)benzene-1,4-dicarboxamide
CID 141037805
N-[(3-fluorophenyl)methyl]-1H-indole-6-carboxamide
CID 60764843
3-[(1H-indole-6-carbonylamino)methyl]benzoic acid
CID 84761714
4,5-dibromo-N-(1H-indol-6-ylmethyl)-1H-pyrrole-2-carboxamide
CID 155519985
N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1H-indole-6-carboxamide
CID 71896039
N-quinolin-2-yl-1H-indole-5-carboxamide
CID 134151071
N-benzyl-2-(1H-indol-6-yl)acetamide
CID 54366810

Frequently Asked Questions

What is the IUPAC name of [2-[[2-bromo-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]quinolin-3-yl] prop-2-enoate?
The IUPAC name of [2-[[2-bromo-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]quinolin-3-yl] prop-2-enoate (CID 174403780) is [2-[[2-bromo-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]quinolin-3-yl] prop-2-enoate.
What is the SMILES notation for [2-[[2-bromo-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]quinolin-3-yl] prop-2-enoate?
The canonical SMILES for [2-[[2-bromo-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]quinolin-3-yl] prop-2-enoate is C=CC(=O)Oc1cc2ccccc2nc1NC(=O)c1ccc(C(=O)NCc2ccc3cc[nH]c3c2)cc1Br.
What is the InChIKey of [2-[[2-bromo-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]quinolin-3-yl] prop-2-enoate?
The InChIKey is UYKVHDPDIWCGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrN4O4/c1-2-26(35)38-25-15-19-5-3-4-6-23(19)33-27(25)34-29(37)21-10-9-20(14-22(21)30)28(36)32-16-17-7-8-18-11-12-31-24(18)13-17/h2-15,31H,1,16H2,(H,32,36)(H,33,34,37).
What are the key properties of [2-[[2-bromo-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]quinolin-3-yl] prop-2-enoate?
[2-[[2-bromo-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]quinolin-3-yl] prop-2-enoate has a molecular weight of 569.42 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-bromo-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]quinolin-3-yl] prop-2-enoate is sourced from PubChem (CID 174403780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).