3-[1-(6-methyl-4-propan-2-ylheptyl)sulfonylpiperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide

C31H43N3O3S — CID 143205422

IUPAC3-[1-(6-methyl-4-propan-2-ylheptyl)sulfonylpiperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
SMILESCC(C)CC(CCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1)C(C)C
InChIInChI=1S/C31H43N3O3S/c1-21(2)17-25(22(3)4)11-8-16-38(36,37)34-14-12-24(13-15-34)29-20-33-30-27(29)18-26(19-28(30)31(32)35)23-9-6-5-7-10-23/h5-7,9-10,18-22,24-25,33H,8,11-17H2,1-4H3,(H2,32,35)
InChIKeyWHQCGYCCHYDXNR-UHFFFAOYSA-N
MW537.77 g/mol
LogP6.54
Rot. Bonds11

About 3-[1-(6-methyl-4-propan-2-ylheptyl)sulfonylpiperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide

3-[1-(6-methyl-4-propan-2-ylheptyl)sulfonylpiperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide (PubChem CID 143205422) has the molecular formula C31H43N3O3S and a molecular weight of 537.77 g/mol. Its IUPAC name is 3-[1-(6-methyl-4-propan-2-ylheptyl)sulfonylpiperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[1-(6-methyl-4-propan-2-ylheptyl)sulfonylpiperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
PubChem CID143205422
Molecular FormulaC31H43N3O3S
Molecular Weight537.77 g/mol
Exact Mass537.30
IUPAC Name3-[1-(6-methyl-4-propan-2-ylheptyl)sulfonylpiperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
SMILESCC(C)CC(CCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1)C(C)C
InChIInChI=1S/C31H43N3O3S/c1-21(2)17-25(22(3)4)11-8-16-38(36,37)34-14-12-24(13-15-34)29-20-33-30-27(29)18-26(19-28(30)31(32)35)23-9-6-5-7-10-23/h5-7,9-10,18-22,24-25,33H,8,11-17H2,1-4H3,(H2,32,35)
InChIKeyWHQCGYCCHYDXNR-UHFFFAOYSA-N
XLogP6.54
TPSA96.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.77
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[3-(3-hydroxyphenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
CID 68791641
5-(3-ethylphenyl)-3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide
CID 59003287
3-[1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
CID 68791098
3-[1-(2-ethoxyethyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
CID 143205438
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-(methylaminomethyl)phenyl]-1H-indole-7-carboxamide
CID 59003351
5-(4-acetamidophenyl)-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 11202185
5-[3-[(3,3-dimethylbutan-2-ylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 74830292
5-[3-[[[(2S)-2-hydroxypropyl]amino]methyl]phenyl]-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide
CID 11512621
3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-thiophen-2-yl-1H-indole-7-carboxamide
CID 59003292
3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(3-methylbutyl)-2,3-dihydro-1-benzofuran-6-yl]-1H-indole-7-carboxamide
CID 58081076
3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-5-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-indole-7-carboxamide
CID 46892521

Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-methyl-4-propan-2-ylheptyl)sulfonylpiperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide?
The IUPAC name of 3-[1-(6-methyl-4-propan-2-ylheptyl)sulfonylpiperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide (CID 143205422) is 3-[1-(6-methyl-4-propan-2-ylheptyl)sulfonylpiperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[1-(6-methyl-4-propan-2-ylheptyl)sulfonylpiperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide?
The canonical SMILES for 3-[1-(6-methyl-4-propan-2-ylheptyl)sulfonylpiperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide is CC(C)CC(CCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1)C(C)C.
What is the InChIKey of 3-[1-(6-methyl-4-propan-2-ylheptyl)sulfonylpiperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide?
The InChIKey is WHQCGYCCHYDXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O3S/c1-21(2)17-25(22(3)4)11-8-16-38(36,37)34-14-12-24(13-15-34)29-20-33-30-27(29)18-26(19-28(30)31(32)35)23-9-6-5-7-10-23/h5-7,9-10,18-22,24-25,33H,8,11-17H2,1-4H3,(H2,32,35).
What are the key properties of 3-[1-(6-methyl-4-propan-2-ylheptyl)sulfonylpiperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide?
3-[1-(6-methyl-4-propan-2-ylheptyl)sulfonylpiperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide has a molecular weight of 537.77 g/mol, XLogP of 6.54, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-methyl-4-propan-2-ylheptyl)sulfonylpiperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide is sourced from PubChem (CID 143205422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).