2-[(4-chlorophenyl)carbamoylamino]-1H-indole-3,6-dicarboxylic acid

C17H12ClN3O5 — CID 91151651

IUPAC2-[(4-chlorophenyl)carbamoylamino]-1H-indole-3,6-dicarboxylic acid
SMILESO=C(Nc1ccc(Cl)cc1)Nc1[nH]c2cc(C(=O)O)ccc2c1C(=O)O
InChIInChI=1S/C17H12ClN3O5/c18-9-2-4-10(5-3-9)19-17(26)21-14-13(16(24)25)11-6-1-8(15(22)23)7-12(11)20-14/h1-7,20H,(H,22,23)(H,24,25)(H2,19,21,26)
InChIKeyAJESWIWHXXEIFL-UHFFFAOYSA-N
MW373.75 g/mol
LogP3.86
Rot. Bonds4

About 2-[(4-chlorophenyl)carbamoylamino]-1H-indole-3,6-dicarboxylic acid

2-[(4-chlorophenyl)carbamoylamino]-1H-indole-3,6-dicarboxylic acid (PubChem CID 91151651) has the molecular formula C17H12ClN3O5 and a molecular weight of 373.75 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-1H-indole-3,6-dicarboxylic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamoylamino]-1H-indole-3,6-dicarboxylic acid
PubChem CID91151651
Molecular FormulaC17H12ClN3O5
Molecular Weight373.75 g/mol
Exact Mass373.05
IUPAC Name2-[(4-chlorophenyl)carbamoylamino]-1H-indole-3,6-dicarboxylic acid
SMILESO=C(Nc1ccc(Cl)cc1)Nc1[nH]c2cc(C(=O)O)ccc2c1C(=O)O
InChIInChI=1S/C17H12ClN3O5/c18-9-2-4-10(5-3-9)19-17(26)21-14-13(16(24)25)11-6-1-8(15(22)23)7-12(11)20-14/h1-7,20H,(H,22,23)(H,24,25)(H2,19,21,26)
InChIKeyAJESWIWHXXEIFL-UHFFFAOYSA-N
XLogP3.86
TPSA131.52 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.75
LogP ≤ 53.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)carbamoylamino]benzamide
CID 730344
1-[4-(4-chloroanilino)phenyl]-3-phenylurea
CID 112987034
1-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-3-phenylurea
CID 10117127
5-[(4-chlorophenyl)carbamoylamino]-2-fluorobenzoic acid
CID 60827610
(4-chlorophenyl)-[2-methyl-6-(trifluoromethylamino)-1H-indol-3-yl]methanone
CID 162579536
1-(4-chlorophenyl)-3-(4-phenyldiazenylphenyl)urea
CID 4677729
4-[(4-bromophenyl)carbamoylamino]-3-fluorobenzoic acid
CID 63190194
1-(4-chlorophenyl)-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea
CID 11176351
4-[2-(4-chlorophenyl)ethylcarbamoylamino]benzoic acid
CID 108891822
4-chloro(13C)benzoic acid
CID 66995527
N-(4-chlorophenyl)-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 936828
(Z)-3-(4-chloroanilino)-1-(2-phenyl-1H-indol-3-yl)but-2-en-1-one
CID 6446543

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-1H-indole-3,6-dicarboxylic acid?
The IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-1H-indole-3,6-dicarboxylic acid (CID 91151651) is 2-[(4-chlorophenyl)carbamoylamino]-1H-indole-3,6-dicarboxylic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)carbamoylamino]-1H-indole-3,6-dicarboxylic acid?
The canonical SMILES for 2-[(4-chlorophenyl)carbamoylamino]-1H-indole-3,6-dicarboxylic acid is O=C(Nc1ccc(Cl)cc1)Nc1[nH]c2cc(C(=O)O)ccc2c1C(=O)O.
What is the InChIKey of 2-[(4-chlorophenyl)carbamoylamino]-1H-indole-3,6-dicarboxylic acid?
The InChIKey is AJESWIWHXXEIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O5/c18-9-2-4-10(5-3-9)19-17(26)21-14-13(16(24)25)11-6-1-8(15(22)23)7-12(11)20-14/h1-7,20H,(H,22,23)(H,24,25)(H2,19,21,26).
What are the key properties of 2-[(4-chlorophenyl)carbamoylamino]-1H-indole-3,6-dicarboxylic acid?
2-[(4-chlorophenyl)carbamoylamino]-1H-indole-3,6-dicarboxylic acid has a molecular weight of 373.75 g/mol, XLogP of 3.86, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)carbamoylamino]-1H-indole-3,6-dicarboxylic acid is sourced from PubChem (CID 91151651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).