3-formyl-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-6-carbonitrile

C20H16N2O2 — CID 86698598

IUPAC3-formyl-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-6-carbonitrile
SMILESN#Cc1cc2[nH]cc(C=O)c2cc1-c1ccc(C2(O)CCC2)cc1
InChIInChI=1S/C20H16N2O2/c21-10-14-8-19-18(15(12-23)11-22-19)9-17(14)13-2-4-16(5-3-13)20(24)6-1-7-20/h2-5,8-9,11-12,22,24H,1,6-7H2
InChIKeyBSUMBJYOZAAAGD-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.89
Rot. Bonds3

About 3-formyl-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-6-carbonitrile

3-formyl-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-6-carbonitrile (PubChem CID 86698598) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-formyl-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name3-formyl-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-6-carbonitrile
PubChem CID86698598
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name3-formyl-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-6-carbonitrile
SMILESN#Cc1cc2[nH]cc(C=O)c2cc1-c1ccc(C2(O)CCC2)cc1
InChIInChI=1S/C20H16N2O2/c21-10-14-8-19-18(15(12-23)11-22-19)9-17(14)13-2-4-16(5-3-13)20(24)6-1-7-20/h2-5,8-9,11-12,22,24H,1,6-7H2
InChIKeyBSUMBJYOZAAAGD-UHFFFAOYSA-N
XLogP3.89
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-formyl-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-6-carbonitrile?
The IUPAC name of 3-formyl-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-6-carbonitrile (CID 86698598) is 3-formyl-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 3-formyl-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-6-carbonitrile?
The canonical SMILES for 3-formyl-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-6-carbonitrile is N#Cc1cc2[nH]cc(C=O)c2cc1-c1ccc(C2(O)CCC2)cc1.
What is the InChIKey of 3-formyl-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-6-carbonitrile?
The InChIKey is BSUMBJYOZAAAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c21-10-14-8-19-18(15(12-23)11-22-19)9-17(14)13-2-4-16(5-3-13)20(24)6-1-7-20/h2-5,8-9,11-12,22,24H,1,6-7H2.
What are the key properties of 3-formyl-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-6-carbonitrile?
3-formyl-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-6-carbonitrile has a molecular weight of 316.36 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 86698598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).