6-chloro-1-methyl-2-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]indole-3-carbonitrile

C21H20ClN5O — CID 58215564

IUPAC6-chloro-1-methyl-2-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]indole-3-carbonitrile
SMILESCN1CCN(Cc2cncc(-c3c(C#N)c4ccc(Cl)cc4n3C)c2)CC1=O
InChIInChI=1S/C21H20ClN5O/c1-25-5-6-27(13-20(25)28)12-14-7-15(11-24-10-14)21-18(9-23)17-4-3-16(22)8-19(17)26(21)2/h3-4,7-8,10-11H,5-6,12-13H2,1-2H3
InChIKeyDLOHDRWYYGHFLH-UHFFFAOYSA-N
MW393.88 g/mol
LogP3.04
Rot. Bonds3

About 6-chloro-1-methyl-2-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]indole-3-carbonitrile

6-chloro-1-methyl-2-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]indole-3-carbonitrile (PubChem CID 58215564) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is 6-chloro-1-methyl-2-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]indole-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-1-methyl-2-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]indole-3-carbonitrile
PubChem CID58215564
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name6-chloro-1-methyl-2-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]indole-3-carbonitrile
SMILESCN1CCN(Cc2cncc(-c3c(C#N)c4ccc(Cl)cc4n3C)c2)CC1=O
InChIInChI=1S/C21H20ClN5O/c1-25-5-6-27(13-20(25)28)12-14-7-15(11-24-10-14)21-18(9-23)17-4-3-16(22)8-19(17)26(21)2/h3-4,7-8,10-11H,5-6,12-13H2,1-2H3
InChIKeyDLOHDRWYYGHFLH-UHFFFAOYSA-N
XLogP3.04
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-chloro-1-methyl-2-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]indole-3-carbonitrile with MolForge

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Related Compounds

2-[5-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]-6-chloro-1-methylindole-3-carbonitrile
CID 58215730
6-chloro-1-methyl-2-[5-[[(1-methylpiperidin-4-yl)amino]methyl]-3-pyridinyl]indole-3-carbonitrile
CID 59534644
N-[[5-(6-chloro-3-cyano-1-methylindol-2-yl)-3-pyridinyl]methyl]morpholine-4-carboxamide
CID 58215629
N-[[5-(6-chloro-3-cyano-1-methylindol-2-yl)-3-pyridinyl]methyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide
CID 59534638
2-[5-[amino-[(3R)-pyrrolidin-3-yl]methyl]-3-pyridinyl]-6-chloro-1-methylindole-3-carbonitrile
CID 174820898
4-fluoro-3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
CID 64680346
4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 102848202
4-[(4-iodophenyl)methyl]-1-methylpiperazin-2-one
CID 65490515
1-[[5-(3-chlorophenyl)-3-pyridinyl]methyl]-4-methylpiperazine
CID 42851810
1-methyl-4-(pyridin-4-ylmethyl)-1,4-diazepan-2-one
CID 117005343
4-[(2-chloroquinolin-3-yl)methyl]-1-methylpiperazin-2-one
CID 64679888
2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 107879415

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methyl-2-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]indole-3-carbonitrile?
The IUPAC name of 6-chloro-1-methyl-2-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]indole-3-carbonitrile (CID 58215564) is 6-chloro-1-methyl-2-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]indole-3-carbonitrile.
What is the SMILES notation for 6-chloro-1-methyl-2-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]indole-3-carbonitrile?
The canonical SMILES for 6-chloro-1-methyl-2-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]indole-3-carbonitrile is CN1CCN(Cc2cncc(-c3c(C#N)c4ccc(Cl)cc4n3C)c2)CC1=O.
What is the InChIKey of 6-chloro-1-methyl-2-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]indole-3-carbonitrile?
The InChIKey is DLOHDRWYYGHFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O/c1-25-5-6-27(13-20(25)28)12-14-7-15(11-24-10-14)21-18(9-23)17-4-3-16(22)8-19(17)26(21)2/h3-4,7-8,10-11H,5-6,12-13H2,1-2H3.
What are the key properties of 6-chloro-1-methyl-2-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]indole-3-carbonitrile?
6-chloro-1-methyl-2-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]indole-3-carbonitrile has a molecular weight of 393.88 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methyl-2-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]indole-3-carbonitrile is sourced from PubChem (CID 58215564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).