3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-[(octanoylamino)methyl]phenyl]-1H-indole-7-carboxamide

C31H42N4O4S — CID 66722824

IUPAC3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-[(octanoylamino)methyl]phenyl]-1H-indole-7-carboxamide
SMILESCCCCCCCC(=O)NCc1cccc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)CC)CC4)c3c2)c1
InChIInChI=1S/C31H42N4O4S/c1-3-5-6-7-8-12-29(36)33-20-22-10-9-11-24(17-22)25-18-26-28(21-34-30(26)27(19-25)31(32)37)23-13-15-35(16-14-23)40(38,39)4-2/h9-11,17-19,21,23,34H,3-8,12-16,20H2,1-2H3,(H2,32,37)(H,33,36)
InChIKeyWPUYAVZWYSMVBV-UHFFFAOYSA-N
MW566.77 g/mol
LogP5.44
Rot. Bonds13

About 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-[(octanoylamino)methyl]phenyl]-1H-indole-7-carboxamide

3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-[(octanoylamino)methyl]phenyl]-1H-indole-7-carboxamide (PubChem CID 66722824) has the molecular formula C31H42N4O4S and a molecular weight of 566.77 g/mol. Its IUPAC name is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-[(octanoylamino)methyl]phenyl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-[(octanoylamino)methyl]phenyl]-1H-indole-7-carboxamide
PubChem CID66722824
Molecular FormulaC31H42N4O4S
Molecular Weight566.77 g/mol
Exact Mass566.29
IUPAC Name3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-[(octanoylamino)methyl]phenyl]-1H-indole-7-carboxamide
SMILESCCCCCCCC(=O)NCc1cccc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)CC)CC4)c3c2)c1
InChIInChI=1S/C31H42N4O4S/c1-3-5-6-7-8-12-29(36)33-20-22-10-9-11-24(17-22)25-18-26-28(21-34-30(26)27(19-25)31(32)37)23-13-15-35(16-14-23)40(38,39)4-2/h9-11,17-19,21,23,34H,3-8,12-16,20H2,1-2H3,(H2,32,37)(H,33,36)
InChIKeyWPUYAVZWYSMVBV-UHFFFAOYSA-N
XLogP5.44
TPSA125.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.77
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]hexanamide
CID 141164206
5-[4-[(butanoylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 66722998
N-[[3-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]pentanamide
CID 141164185
5-[3-[(3,3-dimethylbutan-2-ylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 74830292
5-[3-(3-cyclopentyl-3-oxopropyl)phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 58081088
3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-(methylaminomethyl)phenyl]-1H-indole-7-carboxamide
CID 59003351
5-[3-[[[(2R)-butan-2-yl]amino]methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2-difluoropropanoic acid
CID 143389644
5-(3-ethylphenyl)-3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide
CID 59003287
5-[3-[[[(2S)-2-hydroxypropyl]amino]methyl]phenyl]-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide
CID 11512621
5-(4-acetamidophenyl)-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 11202185
5-[3-(hydroxymethyl)phenyl]-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide
CID 11613367
3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]-1H-indole-7-carboxamide
CID 68790663

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-[(octanoylamino)methyl]phenyl]-1H-indole-7-carboxamide?
The IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-[(octanoylamino)methyl]phenyl]-1H-indole-7-carboxamide (CID 66722824) is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-[(octanoylamino)methyl]phenyl]-1H-indole-7-carboxamide.
What is the SMILES notation for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-[(octanoylamino)methyl]phenyl]-1H-indole-7-carboxamide?
The canonical SMILES for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-[(octanoylamino)methyl]phenyl]-1H-indole-7-carboxamide is CCCCCCCC(=O)NCc1cccc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)CC)CC4)c3c2)c1.
What is the InChIKey of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-[(octanoylamino)methyl]phenyl]-1H-indole-7-carboxamide?
The InChIKey is WPUYAVZWYSMVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O4S/c1-3-5-6-7-8-12-29(36)33-20-22-10-9-11-24(17-22)25-18-26-28(21-34-30(26)27(19-25)31(32)37)23-13-15-35(16-14-23)40(38,39)4-2/h9-11,17-19,21,23,34H,3-8,12-16,20H2,1-2H3,(H2,32,37)(H,33,36).
What are the key properties of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-[(octanoylamino)methyl]phenyl]-1H-indole-7-carboxamide?
3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-[(octanoylamino)methyl]phenyl]-1H-indole-7-carboxamide has a molecular weight of 566.77 g/mol, XLogP of 5.44, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-[(octanoylamino)methyl]phenyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 66722824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).