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

C21H20ClN5O — CID 137422784

IUPAC1-(1-acetylpyrrolidin-3-yl)-3-(5-amino-4-chloro-3-pyridinyl)-6-methylindole-5-carbonitrile
SMILESCC(=O)N1CCC(n2cc(-c3cncc(N)c3Cl)c3cc(C#N)c(C)cc32)C1
InChIInChI=1S/C21H20ClN5O/c1-12-5-20-16(6-14(12)7-23)18(17-8-25-9-19(24)21(17)22)11-27(20)15-3-4-26(10-15)13(2)28/h5-6,8-9,11,15H,3-4,10,24H2,1-2H3
InChIKeyNKHRMVBAJOHDBV-UHFFFAOYSA-N
MW393.88 g/mol
LogP3.91
Rot. Bonds2

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

1-(1-acetylpyrrolidin-3-yl)-3-(5-amino-4-chloro-3-pyridinyl)-6-methylindole-5-carbonitrile (PubChem CID 137422784) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is 1-(1-acetylpyrrolidin-3-yl)-3-(5-amino-4-chloro-3-pyridinyl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name1-(1-acetylpyrrolidin-3-yl)-3-(5-amino-4-chloro-3-pyridinyl)-6-methylindole-5-carbonitrile
PubChem CID137422784
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name1-(1-acetylpyrrolidin-3-yl)-3-(5-amino-4-chloro-3-pyridinyl)-6-methylindole-5-carbonitrile
SMILESCC(=O)N1CCC(n2cc(-c3cncc(N)c3Cl)c3cc(C#N)c(C)cc32)C1
InChIInChI=1S/C21H20ClN5O/c1-12-5-20-16(6-14(12)7-23)18(17-8-25-9-19(24)21(17)22)11-27(20)15-3-4-26(10-15)13(2)28/h5-6,8-9,11,15H,3-4,10,24H2,1-2H3
InChIKeyNKHRMVBAJOHDBV-UHFFFAOYSA-N
XLogP3.91
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpyrrolidin-3-yl)-3-(5-amino-4-chloro-3-pyridinyl)-6-methylindole-5-carbonitrile?
The IUPAC name of 1-(1-acetylpyrrolidin-3-yl)-3-(5-amino-4-chloro-3-pyridinyl)-6-methylindole-5-carbonitrile (CID 137422784) is 1-(1-acetylpyrrolidin-3-yl)-3-(5-amino-4-chloro-3-pyridinyl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 1-(1-acetylpyrrolidin-3-yl)-3-(5-amino-4-chloro-3-pyridinyl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 1-(1-acetylpyrrolidin-3-yl)-3-(5-amino-4-chloro-3-pyridinyl)-6-methylindole-5-carbonitrile is CC(=O)N1CCC(n2cc(-c3cncc(N)c3Cl)c3cc(C#N)c(C)cc32)C1.
What is the InChIKey of 1-(1-acetylpyrrolidin-3-yl)-3-(5-amino-4-chloro-3-pyridinyl)-6-methylindole-5-carbonitrile?
The InChIKey is NKHRMVBAJOHDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O/c1-12-5-20-16(6-14(12)7-23)18(17-8-25-9-19(24)21(17)22)11-27(20)15-3-4-26(10-15)13(2)28/h5-6,8-9,11,15H,3-4,10,24H2,1-2H3.
What are the key properties of 1-(1-acetylpyrrolidin-3-yl)-3-(5-amino-4-chloro-3-pyridinyl)-6-methylindole-5-carbonitrile?
1-(1-acetylpyrrolidin-3-yl)-3-(5-amino-4-chloro-3-pyridinyl)-6-methylindole-5-carbonitrile has a molecular weight of 393.88 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpyrrolidin-3-yl)-3-(5-amino-4-chloro-3-pyridinyl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 137422784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).