2-[[1-(3-acetyl-1H-indol-5-yl)ethenylamino]carbamoyl]-1H-indole-7-carboxylic acid

C22H18N4O4 — CID 5155941

IUPAC2-[[1-(3-acetyl-1H-indol-5-yl)ethenylamino]carbamoyl]-1H-indole-7-carboxylic acid
SMILESC=C(NNC(=O)c1cc2cccc(C(=O)O)c2[nH]1)c1ccc2[nH]cc(C(C)=O)c2c1
InChIInChI=1S/C22H18N4O4/c1-11(13-6-7-18-16(8-13)17(10-23-18)12(2)27)25-26-21(28)19-9-14-4-3-5-15(22(29)30)20(14)24-19/h3-10,23-25H,1H2,2H3,(H,26,28)(H,29,30)
InChIKeyQQMIPVWRWQYMKZ-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.46
Rot. Bonds6

About 2-[[1-(3-acetyl-1H-indol-5-yl)ethenylamino]carbamoyl]-1H-indole-7-carboxylic acid

2-[[1-(3-acetyl-1H-indol-5-yl)ethenylamino]carbamoyl]-1H-indole-7-carboxylic acid (PubChem CID 5155941) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 2-[[1-(3-acetyl-1H-indol-5-yl)ethenylamino]carbamoyl]-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name2-[[1-(3-acetyl-1H-indol-5-yl)ethenylamino]carbamoyl]-1H-indole-7-carboxylic acid
PubChem CID5155941
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name2-[[1-(3-acetyl-1H-indol-5-yl)ethenylamino]carbamoyl]-1H-indole-7-carboxylic acid
SMILESC=C(NNC(=O)c1cc2cccc(C(=O)O)c2[nH]1)c1ccc2[nH]cc(C(C)=O)c2c1
InChIInChI=1S/C22H18N4O4/c1-11(13-6-7-18-16(8-13)17(10-23-18)12(2)27)25-26-21(28)19-9-14-4-3-5-15(22(29)30)20(14)24-19/h3-10,23-25H,1H2,2H3,(H,26,28)(H,29,30)
InChIKeyQQMIPVWRWQYMKZ-UHFFFAOYSA-N
XLogP3.46
TPSA127.08 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[1-(3-acetyl-1H-indol-5-yl)ethenylamino]carbamoyl]-1H-indole-7-carboxylic acid 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

methyl 7-acetyl-1H-indole-2-carboxylate
CID 130131539
1-(6-acetyl-3,8-dihydroindolo[7,6-g]indol-2-yl)ethanone
CID 12515702
1-[5-(dimethylamino)-1H-indol-3-yl]ethanone
CID 82397112
1-(5-sulfanyl-1H-indol-3-yl)ethanone
CID 163965860
3-acetyl-1H-indole-5-carbonitrile
CID 28505
N-(3-acetylphenyl)-5-chloro-1H-indole-3-carboxamide
CID 113205903
2-undecyl-1H-indole-7-carboxylic acid
CID 12797255
6-methoxycarbonyl-1H-indole-3-carboxylic acid
CID 69186746
N-[3-[1-[2-(4-fluorobenzoyl)hydrazinyl]ethenyl]phenyl]acetamide
CID 2690799
(2S)-2-[(7-fluoro-1H-indole-2-carbonyl)amino]propanoic acid
CID 110835870
7-methoxy-N-phenyl-1H-indole-2-carboxamide
CID 110856487
3-iodo-1H-indole-5-carboxylic acid
CID 50990518

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-acetyl-1H-indol-5-yl)ethenylamino]carbamoyl]-1H-indole-7-carboxylic acid?
The IUPAC name of 2-[[1-(3-acetyl-1H-indol-5-yl)ethenylamino]carbamoyl]-1H-indole-7-carboxylic acid (CID 5155941) is 2-[[1-(3-acetyl-1H-indol-5-yl)ethenylamino]carbamoyl]-1H-indole-7-carboxylic acid.
What is the SMILES notation for 2-[[1-(3-acetyl-1H-indol-5-yl)ethenylamino]carbamoyl]-1H-indole-7-carboxylic acid?
The canonical SMILES for 2-[[1-(3-acetyl-1H-indol-5-yl)ethenylamino]carbamoyl]-1H-indole-7-carboxylic acid is C=C(NNC(=O)c1cc2cccc(C(=O)O)c2[nH]1)c1ccc2[nH]cc(C(C)=O)c2c1.
What is the InChIKey of 2-[[1-(3-acetyl-1H-indol-5-yl)ethenylamino]carbamoyl]-1H-indole-7-carboxylic acid?
The InChIKey is QQMIPVWRWQYMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-11(13-6-7-18-16(8-13)17(10-23-18)12(2)27)25-26-21(28)19-9-14-4-3-5-15(22(29)30)20(14)24-19/h3-10,23-25H,1H2,2H3,(H,26,28)(H,29,30).
What are the key properties of 2-[[1-(3-acetyl-1H-indol-5-yl)ethenylamino]carbamoyl]-1H-indole-7-carboxylic acid?
2-[[1-(3-acetyl-1H-indol-5-yl)ethenylamino]carbamoyl]-1H-indole-7-carboxylic acid has a molecular weight of 402.41 g/mol, XLogP of 3.46, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-acetyl-1H-indol-5-yl)ethenylamino]carbamoyl]-1H-indole-7-carboxylic acid is sourced from PubChem (CID 5155941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).