2-[5-[amino-[(3R)-pyrrolidin-3-yl]methyl]-3-pyridinyl]-6-chloro-1-methylindole-3-carbonitrile

C20H20ClN5 — CID 174820898

IUPAC2-[5-[amino-[(3R)-pyrrolidin-3-yl]methyl]-3-pyridinyl]-6-chloro-1-methylindole-3-carbonitrile
SMILESCn1c(-c2cncc(C(N)[C@@H]3CCNC3)c2)c(C#N)c2ccc(Cl)cc21
InChIInChI=1S/C20H20ClN5/c1-26-18-7-15(21)2-3-16(18)17(8-22)20(26)14-6-13(10-25-11-14)19(23)12-4-5-24-9-12/h2-3,6-7,10-12,19,24H,4-5,9,23H2,1H3/t12-,19?/m1/s1
InChIKeyDGBWYDXDEXMRBU-ISGGMURCSA-N
MW365.87 g/mol
LogP3.37
Rot. Bonds3

About 2-[5-[amino-[(3R)-pyrrolidin-3-yl]methyl]-3-pyridinyl]-6-chloro-1-methylindole-3-carbonitrile

2-[5-[amino-[(3R)-pyrrolidin-3-yl]methyl]-3-pyridinyl]-6-chloro-1-methylindole-3-carbonitrile (PubChem CID 174820898) has the molecular formula C20H20ClN5 and a molecular weight of 365.87 g/mol. Its IUPAC name is 2-[5-[amino-[(3R)-pyrrolidin-3-yl]methyl]-3-pyridinyl]-6-chloro-1-methylindole-3-carbonitrile.

Molecular Properties

Compound Name2-[5-[amino-[(3R)-pyrrolidin-3-yl]methyl]-3-pyridinyl]-6-chloro-1-methylindole-3-carbonitrile
PubChem CID174820898
Molecular FormulaC20H20ClN5
Molecular Weight365.87 g/mol
Exact Mass365.14
IUPAC Name2-[5-[amino-[(3R)-pyrrolidin-3-yl]methyl]-3-pyridinyl]-6-chloro-1-methylindole-3-carbonitrile
SMILESCn1c(-c2cncc(C(N)[C@@H]3CCNC3)c2)c(C#N)c2ccc(Cl)cc21
InChIInChI=1S/C20H20ClN5/c1-26-18-7-15(21)2-3-16(18)17(8-22)20(26)14-6-13(10-25-11-14)19(23)12-4-5-24-9-12/h2-3,6-7,10-12,19,24H,4-5,9,23H2,1H3/t12-,19?/m1/s1
InChIKeyDGBWYDXDEXMRBU-ISGGMURCSA-N
XLogP3.37
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.87
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-[amino-[(3R)-pyrrolidin-3-yl]methyl]-3-pyridinyl]-6-chloro-1-methylindole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[amino-[(3R)-pyrrolidin-3-yl]methyl]-3-pyridinyl]-6-chloro-1-methylindole-3-carbonitrile?
The IUPAC name of 2-[5-[amino-[(3R)-pyrrolidin-3-yl]methyl]-3-pyridinyl]-6-chloro-1-methylindole-3-carbonitrile (CID 174820898) is 2-[5-[amino-[(3R)-pyrrolidin-3-yl]methyl]-3-pyridinyl]-6-chloro-1-methylindole-3-carbonitrile.
What is the SMILES notation for 2-[5-[amino-[(3R)-pyrrolidin-3-yl]methyl]-3-pyridinyl]-6-chloro-1-methylindole-3-carbonitrile?
The canonical SMILES for 2-[5-[amino-[(3R)-pyrrolidin-3-yl]methyl]-3-pyridinyl]-6-chloro-1-methylindole-3-carbonitrile is Cn1c(-c2cncc(C(N)[C@@H]3CCNC3)c2)c(C#N)c2ccc(Cl)cc21.
What is the InChIKey of 2-[5-[amino-[(3R)-pyrrolidin-3-yl]methyl]-3-pyridinyl]-6-chloro-1-methylindole-3-carbonitrile?
The InChIKey is DGBWYDXDEXMRBU-ISGGMURCSA-N. The full InChI is InChI=1S/C20H20ClN5/c1-26-18-7-15(21)2-3-16(18)17(8-22)20(26)14-6-13(10-25-11-14)19(23)12-4-5-24-9-12/h2-3,6-7,10-12,19,24H,4-5,9,23H2,1H3/t12-,19?/m1/s1.
What are the key properties of 2-[5-[amino-[(3R)-pyrrolidin-3-yl]methyl]-3-pyridinyl]-6-chloro-1-methylindole-3-carbonitrile?
2-[5-[amino-[(3R)-pyrrolidin-3-yl]methyl]-3-pyridinyl]-6-chloro-1-methylindole-3-carbonitrile has a molecular weight of 365.87 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[amino-[(3R)-pyrrolidin-3-yl]methyl]-3-pyridinyl]-6-chloro-1-methylindole-3-carbonitrile is sourced from PubChem (CID 174820898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).