3-cyano-5-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

C35H40N6O — CID 134816058

IUPAC3-cyano-5-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESN#Cc1cc(C(=O)NCCCN2CCCC2)cc(-c2ccccc2N2CCN(CCc3c[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C35H40N6O/c36-25-27-22-29(24-30(23-27)35(42)37-13-7-16-39-14-5-6-15-39)32-9-2-4-11-34(32)41-20-18-40(19-21-41)17-12-28-26-38-33-10-3-1-8-31(28)33/h1-4,8-11,22-24,26,38H,5-7,12-21H2,(H,37,42)
InChIKeyYOQNKQZUYYPRKE-UHFFFAOYSA-N
MW560.75 g/mol
LogP5.29
Rot. Bonds10

About 3-cyano-5-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

3-cyano-5-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 134816058) has the molecular formula C35H40N6O and a molecular weight of 560.75 g/mol. Its IUPAC name is 3-cyano-5-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-cyano-5-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
PubChem CID134816058
Molecular FormulaC35H40N6O
Molecular Weight560.75 g/mol
Exact Mass560.33
IUPAC Name3-cyano-5-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESN#Cc1cc(C(=O)NCCCN2CCCC2)cc(-c2ccccc2N2CCN(CCc3c[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C35H40N6O/c36-25-27-22-29(24-30(23-27)35(42)37-13-7-16-39-14-5-6-15-39)32-9-2-4-11-34(32)41-20-18-40(19-21-41)17-12-28-26-38-33-10-3-1-8-31(28)33/h1-4,8-11,22-24,26,38H,5-7,12-21H2,(H,37,42)
InChIKeyYOQNKQZUYYPRKE-UHFFFAOYSA-N
XLogP5.29
TPSA78.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.75
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Indoramin
CID 33625
Pruvanserin
CID 6433122
LY-517717
CID 9939865
Indoramin hydrochloride
CID 38102
4-Fluoro-N-(3-(1-methyl-4-piperidinyl)-1H-indol-5-yl)benzamide
CID 5311258
Lly-507
CID 91623361
Slv-310
CID 9888211
Brevianamide F
CID 181567
c[L-Phe-D-pro-L-Phe-L-trp]
CID 44583372
Pmx-205
CID 6918845
2-[2-(1H-indol-3-yl)ethyl]-1H-Isoindole-1,3(2H)-dione
CID 288577
Cyclo-(L-Trp-L-Trp)
CID 7091706

Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The IUPAC name of 3-cyano-5-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 134816058) is 3-cyano-5-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.
What is the SMILES notation for 3-cyano-5-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The canonical SMILES for 3-cyano-5-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is N#Cc1cc(C(=O)NCCCN2CCCC2)cc(-c2ccccc2N2CCN(CCc3c[nH]c4ccccc34)CC2)c1.
What is the InChIKey of 3-cyano-5-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The InChIKey is YOQNKQZUYYPRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O/c36-25-27-22-29(24-30(23-27)35(42)37-13-7-16-39-14-5-6-15-39)32-9-2-4-11-34(32)41-20-18-40(19-21-41)17-12-28-26-38-33-10-3-1-8-31(28)33/h1-4,8-11,22-24,26,38H,5-7,12-21H2,(H,37,42).
What are the key properties of 3-cyano-5-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
3-cyano-5-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 560.75 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 134816058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).