6-cyano-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic acid

C20H16N2O3 — CID 86698599

IUPAC6-cyano-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic acid
SMILESN#Cc1cc2[nH]cc(C(=O)O)c2cc1-c1ccc(C2(O)CCC2)cc1
InChIInChI=1S/C20H16N2O3/c21-10-13-8-18-16(17(11-22-18)19(23)24)9-15(13)12-2-4-14(5-3-12)20(25)6-1-7-20/h2-5,8-9,11,22,25H,1,6-7H2,(H,23,24)
InChIKeyQFWZHKHVYWARIP-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.78
Rot. Bonds3

About 6-cyano-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic acid

6-cyano-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic acid (PubChem CID 86698599) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 6-cyano-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-cyano-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic acid
PubChem CID86698599
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name6-cyano-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic acid
SMILESN#Cc1cc2[nH]cc(C(=O)O)c2cc1-c1ccc(C2(O)CCC2)cc1
InChIInChI=1S/C20H16N2O3/c21-10-13-8-18-16(17(11-22-18)19(23)24)9-15(13)12-2-4-14(5-3-12)20(25)6-1-7-20/h2-5,8-9,11,22,25H,1,6-7H2,(H,23,24)
InChIKeyQFWZHKHVYWARIP-UHFFFAOYSA-N
XLogP3.78
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Indole-3-Carboxylic Acid
CID 69867
Carmoxirole
CID 57364
PF-06409577
CID 71748255
1H-Indole-7-carboxylic acid
CID 74281
1H-indole-6-carboxylic acid
CID 595230
US9682968, Example-25a (+)
CID 90466447
Tmc-205
CID 9794548
2-{[2-(1H-Indol-3-YL)ethyl]amino}-5-nitrobenzoic acid
CID 24849961
2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid
CID 164946663
1H-Indole-6-carboxylic acid, 3-cyclohexyl-2-(2-pyridinyl)-
CID 514285
3-[4-(4-Phenyl-piperidin-1-yl)-butyl]-1H-indole-5-carboxylic acid
CID 11326368
6-Fluoro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid
CID 71767831

Frequently Asked Questions

What is the IUPAC name of 6-cyano-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-cyano-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic acid (CID 86698599) is 6-cyano-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-cyano-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-cyano-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic acid is N#Cc1cc2[nH]cc(C(=O)O)c2cc1-c1ccc(C2(O)CCC2)cc1.
What is the InChIKey of 6-cyano-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic acid?
The InChIKey is QFWZHKHVYWARIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c21-10-13-8-18-16(17(11-22-18)19(23)24)9-15(13)12-2-4-14(5-3-12)20(25)6-1-7-20/h2-5,8-9,11,22,25H,1,6-7H2,(H,23,24).
What are the key properties of 6-cyano-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic acid?
6-cyano-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 3.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 86698599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).