3-[2-[4-[4-(4-methoxy-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile

C27H27N5O2 — CID 118191017

IUPAC3-[2-[4-[4-(4-methoxy-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
SMILESCOc1ccn(-c2ccc(N3CCN(CCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1
InChIInChI=1S/C27H27N5O2/c1-34-24-9-11-32(27(33)17-24)23-5-3-22(4-6-23)31-14-12-30(13-15-31)10-8-21-19-29-26-7-2-20(18-28)16-25(21)26/h2-7,9,11,16-17,19,29H,8,10,12-15H2,1H3
InChIKeyYSPVXNSRCZUGOK-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.56
Rot. Bonds6

About 3-[2-[4-[4-(4-methoxy-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile

3-[2-[4-[4-(4-methoxy-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile (PubChem CID 118191017) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 3-[2-[4-[4-(4-methoxy-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[2-[4-[4-(4-methoxy-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
PubChem CID118191017
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name3-[2-[4-[4-(4-methoxy-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
SMILESCOc1ccn(-c2ccc(N3CCN(CCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1
InChIInChI=1S/C27H27N5O2/c1-34-24-9-11-32(27(33)17-24)23-5-3-22(4-6-23)31-14-12-30(13-15-31)10-8-21-19-29-26-7-2-20(18-28)16-25(21)26/h2-7,9,11,16-17,19,29H,8,10,12-15H2,1H3
InChIKeyYSPVXNSRCZUGOK-UHFFFAOYSA-N
XLogP3.56
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

3-[4-[4-[4-(1-oxoisoquinolin-2-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 118190937
1-[4-[4-[3-(5-methoxy-1H-indol-3-yl)propyl]piperazin-1-yl]phenyl]pyridin-2-one
CID 118190841
3-[2-(azetidin-1-yl)ethyl]-1H-indole-5-carbonitrile
CID 170277645
3-[5-[4-[4-(3,5-difluoro-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]pentyl]-1H-indole-5-carbonitrile
CID 118190898
3-[2-[4-(1-benzofuran-5-yl)piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
CID 19438845
3-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
CID 58656074
5-[4-[2-(5-cyano-1H-indol-3-yl)ethyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
CID 58656079
3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936443
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;hydrochloride
CID 11464426
methyl N-[2-[4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]phenoxy]pyrimidin-4-yl]carbamate
CID 118505317
2-[4-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]phenoxy]-4-methyl-1,3-thiazole-5-carboxamide
CID 118505309
3-[4-[4-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 118499187

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4-(4-methoxy-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[2-[4-[4-(4-methoxy-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile (CID 118191017) is 3-[2-[4-[4-(4-methoxy-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[2-[4-[4-(4-methoxy-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[2-[4-[4-(4-methoxy-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile is COc1ccn(-c2ccc(N3CCN(CCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1.
What is the InChIKey of 3-[2-[4-[4-(4-methoxy-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile?
The InChIKey is YSPVXNSRCZUGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-34-24-9-11-32(27(33)17-24)23-5-3-22(4-6-23)31-14-12-30(13-15-31)10-8-21-19-29-26-7-2-20(18-28)16-25(21)26/h2-7,9,11,16-17,19,29H,8,10,12-15H2,1H3.
What are the key properties of 3-[2-[4-[4-(4-methoxy-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile?
3-[2-[4-[4-(4-methoxy-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile has a molecular weight of 453.55 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[4-(4-methoxy-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 118191017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).