3-(5-amino-4-chloro-3-pyridinyl)-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile

C20H16ClN5 — CID 137422754

IUPAC3-(5-amino-4-chloro-3-pyridinyl)-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cncc(N)c1Cl)cn2C1CC(C#N)C1
InChIInChI=1S/C20H16ClN5/c1-11-2-19-15(5-13(11)7-23)17(16-8-25-9-18(24)20(16)21)10-26(19)14-3-12(4-14)6-22/h2,5,8-10,12,14H,3-4,24H2,1H3
InChIKeySEJYNQKUQQFQRT-UHFFFAOYSA-N
MW361.84 g/mol
LogP4.59
Rot. Bonds2

About 3-(5-amino-4-chloro-3-pyridinyl)-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile

3-(5-amino-4-chloro-3-pyridinyl)-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile (PubChem CID 137422754) has the molecular formula C20H16ClN5 and a molecular weight of 361.84 g/mol. Its IUPAC name is 3-(5-amino-4-chloro-3-pyridinyl)-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(5-amino-4-chloro-3-pyridinyl)-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile
PubChem CID137422754
Molecular FormulaC20H16ClN5
Molecular Weight361.84 g/mol
Exact Mass361.11
IUPAC Name3-(5-amino-4-chloro-3-pyridinyl)-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cncc(N)c1Cl)cn2C1CC(C#N)C1
InChIInChI=1S/C20H16ClN5/c1-11-2-19-15(5-13(11)7-23)17(16-8-25-9-18(24)20(16)21)10-26(19)14-3-12(4-14)6-22/h2,5,8-10,12,14H,3-4,24H2,1H3
InChIKeySEJYNQKUQQFQRT-UHFFFAOYSA-N
XLogP4.59
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.84
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-4-chloro-3-pyridinyl)-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile?
The IUPAC name of 3-(5-amino-4-chloro-3-pyridinyl)-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile (CID 137422754) is 3-(5-amino-4-chloro-3-pyridinyl)-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-(5-amino-4-chloro-3-pyridinyl)-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-(5-amino-4-chloro-3-pyridinyl)-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cncc(N)c1Cl)cn2C1CC(C#N)C1.
What is the InChIKey of 3-(5-amino-4-chloro-3-pyridinyl)-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile?
The InChIKey is SEJYNQKUQQFQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5/c1-11-2-19-15(5-13(11)7-23)17(16-8-25-9-18(24)20(16)21)10-26(19)14-3-12(4-14)6-22/h2,5,8-10,12,14H,3-4,24H2,1H3.
What are the key properties of 3-(5-amino-4-chloro-3-pyridinyl)-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile?
3-(5-amino-4-chloro-3-pyridinyl)-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile has a molecular weight of 361.84 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-4-chloro-3-pyridinyl)-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 137422754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).