[6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone

C31H31ClFN3O — CID 70319943

IUPAC[6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone
SMILESC=C(C)c1cc(F)ccc1C1(C)CCN(C(=O)c2cn(CCc3ccncc3)c3cc(Cl)ccc23)CC1
InChIInChI=1S/C31H31ClFN3O/c1-21(2)26-19-24(33)5-7-28(26)31(3)11-16-35(17-12-31)30(37)27-20-36(15-10-22-8-13-34-14-9-22)29-18-23(32)4-6-25(27)29/h4-9,13-14,18-20H,1,10-12,15-17H2,2-3H3
InChIKeyPVMNTZNENYQOBX-UHFFFAOYSA-N
MW516.06 g/mol
LogP7.30
Rot. Bonds6

About [6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone

[6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone (PubChem CID 70319943) has the molecular formula C31H31ClFN3O and a molecular weight of 516.06 g/mol. Its IUPAC name is [6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone
PubChem CID70319943
Molecular FormulaC31H31ClFN3O
Molecular Weight516.06 g/mol
Exact Mass515.21
IUPAC Name[6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone
SMILESC=C(C)c1cc(F)ccc1C1(C)CCN(C(=O)c2cn(CCc3ccncc3)c3cc(Cl)ccc23)CC1
InChIInChI=1S/C31H31ClFN3O/c1-21(2)26-19-24(33)5-7-28(26)31(3)11-16-35(17-12-31)30(37)27-20-36(15-10-22-8-13-34-14-9-22)29-18-23(32)4-6-25(27)29/h4-9,13-14,18-20H,1,10-12,15-17H2,2-3H3
InChIKeyPVMNTZNENYQOBX-UHFFFAOYSA-N
XLogP7.30
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.06
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone with MolForge

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Related Compounds

Talmapimod
CID 9871074
Indibulin
CID 2929
Jwh 203
CID 44397500
2-(4-chlorophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
CID 44397532
Oncrasin 1
CID 872445
2-(3-chlorophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
CID 44397713
N-{7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl}-1-methyl-1H-indole-3-carboxamide
CID 11168014
N-{8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl}-1H-indole-3-carboxamide
CID 11272051
N-{6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl}-1H-indole-3-carboxamide
CID 11465667
N-{7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl}-1H-indole-3-carboxamide
CID 11465956
N-{5-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl}-1H-indole-3-carboxamide
CID 11669798
(6-bromo-3-pyridinyl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 137639559

Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone?
The IUPAC name of [6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone (CID 70319943) is [6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone?
The canonical SMILES for [6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone is C=C(C)c1cc(F)ccc1C1(C)CCN(C(=O)c2cn(CCc3ccncc3)c3cc(Cl)ccc23)CC1.
What is the InChIKey of [6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone?
The InChIKey is PVMNTZNENYQOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN3O/c1-21(2)26-19-24(33)5-7-28(26)31(3)11-16-35(17-12-31)30(37)27-20-36(15-10-22-8-13-34-14-9-22)29-18-23(32)4-6-25(27)29/h4-9,13-14,18-20H,1,10-12,15-17H2,2-3H3.
What are the key properties of [6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone?
[6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone has a molecular weight of 516.06 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 70319943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).