1-[(4-carbamoylphenyl)methyl]-6-cyanoindole-2-carboxylic acid

C18H13N3O3 — CID 146459962

IUPAC1-[(4-carbamoylphenyl)methyl]-6-cyanoindole-2-carboxylic acid
SMILESN#Cc1ccc2cc(C(=O)O)n(Cc3ccc(C(N)=O)cc3)c2c1
InChIInChI=1S/C18H13N3O3/c19-9-12-3-6-14-8-16(18(23)24)21(15(14)7-12)10-11-1-4-13(5-2-11)17(20)22/h1-8H,10H2,(H2,20,22)(H,23,24)
InChIKeyUCVXZEKCRQRQHI-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.36
Rot. Bonds4

About 1-[(4-carbamoylphenyl)methyl]-6-cyanoindole-2-carboxylic acid

1-[(4-carbamoylphenyl)methyl]-6-cyanoindole-2-carboxylic acid (PubChem CID 146459962) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 1-[(4-carbamoylphenyl)methyl]-6-cyanoindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-carbamoylphenyl)methyl]-6-cyanoindole-2-carboxylic acid
PubChem CID146459962
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name1-[(4-carbamoylphenyl)methyl]-6-cyanoindole-2-carboxylic acid
SMILESN#Cc1ccc2cc(C(=O)O)n(Cc3ccc(C(N)=O)cc3)c2c1
InChIInChI=1S/C18H13N3O3/c19-9-12-3-6-14-8-16(18(23)24)21(15(14)7-12)10-11-1-4-13(5-2-11)17(20)22/h1-8H,10H2,(H2,20,22)(H,23,24)
InChIKeyUCVXZEKCRQRQHI-UHFFFAOYSA-N
XLogP2.36
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-cyanophenyl)methyl]indole-2-carboxamide
CID 11832625
6-cyano-1-[(2-ethoxy-5-phenylphenyl)methyl]indole-2-carboxylic acid
CID 175143205
methyl 6-cyano-1-ethylindole-2-carboxylate
CID 45095679
6-bromo-1-[(4-tert-butylphenyl)methyl]indole-2-carboxylic acid
CID 127048631
6-chloro-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]indole-2-carboxylic acid
CID 127053023
1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 55053723
1-[(4-aminophenyl)methyl]indole-2-carboxylic acid;2,2,2-trifluoroacetamide
CID 161133236
6-carbamoyl-1-methylindole-2-carboxylic acid
CID 66656113
ethyl 6-cyano-1-(2-fluoroethyl)indole-2-carboxylate
CID 142633823
4-[(4-cyanophenoxy)methyl]benzamide
CID 11831905
1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-5-cyanoindole-2-carboxylic acid
CID 68551744
1-[(3-chlorophenyl)methyl]-6-fluoroindole-2-carboxylic acid
CID 22310949

Frequently Asked Questions

What is the IUPAC name of 1-[(4-carbamoylphenyl)methyl]-6-cyanoindole-2-carboxylic acid?
The IUPAC name of 1-[(4-carbamoylphenyl)methyl]-6-cyanoindole-2-carboxylic acid (CID 146459962) is 1-[(4-carbamoylphenyl)methyl]-6-cyanoindole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-carbamoylphenyl)methyl]-6-cyanoindole-2-carboxylic acid?
The canonical SMILES for 1-[(4-carbamoylphenyl)methyl]-6-cyanoindole-2-carboxylic acid is N#Cc1ccc2cc(C(=O)O)n(Cc3ccc(C(N)=O)cc3)c2c1.
What is the InChIKey of 1-[(4-carbamoylphenyl)methyl]-6-cyanoindole-2-carboxylic acid?
The InChIKey is UCVXZEKCRQRQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c19-9-12-3-6-14-8-16(18(23)24)21(15(14)7-12)10-11-1-4-13(5-2-11)17(20)22/h1-8H,10H2,(H2,20,22)(H,23,24).
What are the key properties of 1-[(4-carbamoylphenyl)methyl]-6-cyanoindole-2-carboxylic acid?
1-[(4-carbamoylphenyl)methyl]-6-cyanoindole-2-carboxylic acid has a molecular weight of 319.32 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-carbamoylphenyl)methyl]-6-cyanoindole-2-carboxylic acid is sourced from PubChem (CID 146459962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).