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

C28H29N5O — CID 118190877

IUPAC3-[4-[4-[4-(2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(-n5ccccc5=O)cc4)CC3)c2c1
InChIInChI=1S/C28H29N5O/c29-20-22-7-12-27-26(19-22)23(21-30-27)5-1-3-13-31-15-17-32(18-16-31)24-8-10-25(11-9-24)33-14-4-2-6-28(33)34/h2,4,6-12,14,19,21,30H,1,3,5,13,15-18H2
InChIKeyHWNWJCBFFGHPGX-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.34
Rot. Bonds7

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

3-[4-[4-[4-(2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 118190877) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-[4-[4-[4-(2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-[4-(2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID118190877
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name3-[4-[4-[4-(2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(-n5ccccc5=O)cc4)CC3)c2c1
InChIInChI=1S/C28H29N5O/c29-20-22-7-12-27-26(19-22)23(21-30-27)5-1-3-13-31-15-17-32(18-16-31)24-8-10-25(11-9-24)33-14-4-2-6-28(33)34/h2,4,6-12,14,19,21,30H,1,3,5,13,15-18H2
InChIKeyHWNWJCBFFGHPGX-UHFFFAOYSA-N
XLogP4.34
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Indoramin
CID 33625
Pruvanserin
CID 6433122
Indoramin hydrochloride
CID 38102
Lly-507
CID 91623361
Cinnamoyl tryptamine
CID 823206
3-(4-(4-(4-(5-oxo-1,6-naphthyridin-6(5H)-yl)phenyl)piperazin-1-yl)butyl)-1H-indole-5-carbonitrile
CID 118190855
3-(3-(4-(4-(5-oxo-1,6-naphthyridin-6(5H)-yl)phenyl)piperazin-1-yl)propyl)-1H-indole-5-carbonitrile
CID 118191039
Chondriamide A
CID 6917436
Chondriamide C
CID 10336561
N-(cyanomethyl)-2-[3-(1H-indol-5-yl)phenyl]-4-methylpentanamide
CID 10154619
5-Vinyl-3-pyridinecarbonitrile, 38
CID 44251775
5-Vinyl-3-pyridinecarbonitrile, 28
CID 44473017

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-[4-(2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 118190877) is 3-[4-[4-[4-(2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-[4-(2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-[4-(2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(-n5ccccc5=O)cc4)CC3)c2c1.
What is the InChIKey of 3-[4-[4-[4-(2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is HWNWJCBFFGHPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c29-20-22-7-12-27-26(19-22)23(21-30-27)5-1-3-13-31-15-17-32(18-16-31)24-8-10-25(11-9-24)33-14-4-2-6-28(33)34/h2,4,6-12,14,19,21,30H,1,3,5,13,15-18H2.
What are the key properties of 3-[4-[4-[4-(2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-[4-(2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 451.57 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-(2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 118190877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).