2-[4-(azetidine-1-carbonyl)phenyl]-5-methoxy-1-methylindole-3-carbonitrile

C21H19N3O2 — CID 143185147

IUPAC2-[4-(azetidine-1-carbonyl)phenyl]-5-methoxy-1-methylindole-3-carbonitrile
SMILESCOc1ccc2c(c1)c(C#N)c(-c1ccc(C(=O)N3CCC3)cc1)n2C
InChIInChI=1S/C21H19N3O2/c1-23-19-9-8-16(26-2)12-17(19)18(13-22)20(23)14-4-6-15(7-5-14)21(25)24-10-3-11-24/h4-9,12H,3,10-11H2,1-2H3
InChIKeyUWCGRJXBRTWKQO-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.57
Rot. Bonds3

About 2-[4-(azetidine-1-carbonyl)phenyl]-5-methoxy-1-methylindole-3-carbonitrile

2-[4-(azetidine-1-carbonyl)phenyl]-5-methoxy-1-methylindole-3-carbonitrile (PubChem CID 143185147) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[4-(azetidine-1-carbonyl)phenyl]-5-methoxy-1-methylindole-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(azetidine-1-carbonyl)phenyl]-5-methoxy-1-methylindole-3-carbonitrile
PubChem CID143185147
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name2-[4-(azetidine-1-carbonyl)phenyl]-5-methoxy-1-methylindole-3-carbonitrile
SMILESCOc1ccc2c(c1)c(C#N)c(-c1ccc(C(=O)N3CCC3)cc1)n2C
InChIInChI=1S/C21H19N3O2/c1-23-19-9-8-16(26-2)12-17(19)18(13-22)20(23)14-4-6-15(7-5-14)21(25)24-10-3-11-24/h4-9,12H,3,10-11H2,1-2H3
InChIKeyUWCGRJXBRTWKQO-UHFFFAOYSA-N
XLogP3.57
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-5-methoxy-2-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]indole-3-carbonitrile
CID 58694518
4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
CID 58799197
4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)-N-methylbenzamide
CID 58694115
[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
1-cyclobutyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile
CID 143511080
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
2-chloro-5-methoxy-1-methylindole-3-carbonitrile
CID 82268864
1-cyclobutyl-6-ethoxy-2-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]indole-3-carbonitrile
CID 59426138
6-methoxy-1-methyl-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile
CID 143184569
2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-6-methoxy-1-methylindole-3-carbonitrile
CID 143183947
propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(pyrrolidine-1-carbonyl)indol-2-yl]phenyl]carbamate
CID 59425147

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azetidine-1-carbonyl)phenyl]-5-methoxy-1-methylindole-3-carbonitrile?
The IUPAC name of 2-[4-(azetidine-1-carbonyl)phenyl]-5-methoxy-1-methylindole-3-carbonitrile (CID 143185147) is 2-[4-(azetidine-1-carbonyl)phenyl]-5-methoxy-1-methylindole-3-carbonitrile.
What is the SMILES notation for 2-[4-(azetidine-1-carbonyl)phenyl]-5-methoxy-1-methylindole-3-carbonitrile?
The canonical SMILES for 2-[4-(azetidine-1-carbonyl)phenyl]-5-methoxy-1-methylindole-3-carbonitrile is COc1ccc2c(c1)c(C#N)c(-c1ccc(C(=O)N3CCC3)cc1)n2C.
What is the InChIKey of 2-[4-(azetidine-1-carbonyl)phenyl]-5-methoxy-1-methylindole-3-carbonitrile?
The InChIKey is UWCGRJXBRTWKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-23-19-9-8-16(26-2)12-17(19)18(13-22)20(23)14-4-6-15(7-5-14)21(25)24-10-3-11-24/h4-9,12H,3,10-11H2,1-2H3.
What are the key properties of 2-[4-(azetidine-1-carbonyl)phenyl]-5-methoxy-1-methylindole-3-carbonitrile?
2-[4-(azetidine-1-carbonyl)phenyl]-5-methoxy-1-methylindole-3-carbonitrile has a molecular weight of 345.40 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azetidine-1-carbonyl)phenyl]-5-methoxy-1-methylindole-3-carbonitrile is sourced from PubChem (CID 143185147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).