3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[2-(4-chlorophenyl)ethyl]propanamide

C25H30ClN3O3S — CID 46278529

IUPAC3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[2-(4-chlorophenyl)ethyl]propanamide
SMILESO=C(CCn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NCCc1ccc(Cl)cc1
InChIInChI=1S/C25H30ClN3O3S/c26-22-7-5-20(6-8-22)11-14-27-25(30)13-18-28-17-12-21-19-23(9-10-24(21)28)33(31,32)29-15-3-1-2-4-16-29/h5-10,12,17,19H,1-4,11,13-16,18H2,(H,27,30)
InChIKeyLQUQHYZUDLZUBT-UHFFFAOYSA-N
MW488.05 g/mol
LogP4.61
Rot. Bonds8

About 3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[2-(4-chlorophenyl)ethyl]propanamide

3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[2-(4-chlorophenyl)ethyl]propanamide (PubChem CID 46278529) has the molecular formula C25H30ClN3O3S and a molecular weight of 488.05 g/mol. Its IUPAC name is 3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[2-(4-chlorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[2-(4-chlorophenyl)ethyl]propanamide
PubChem CID46278529
Molecular FormulaC25H30ClN3O3S
Molecular Weight488.05 g/mol
Exact Mass487.17
IUPAC Name3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[2-(4-chlorophenyl)ethyl]propanamide
SMILESO=C(CCn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NCCc1ccc(Cl)cc1
InChIInChI=1S/C25H30ClN3O3S/c26-22-7-5-20(6-8-22)11-14-27-25(30)13-18-28-17-12-21-19-23(9-10-24(21)28)33(31,32)29-15-3-1-2-4-16-29/h5-10,12,17,19H,1-4,11,13-16,18H2,(H,27,30)
InChIKeyLQUQHYZUDLZUBT-UHFFFAOYSA-N
XLogP4.61
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.05
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methoxyphenyl)methyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 24789970
N-cyclohexyl-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 46278693
3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 46278542
N-[(2R)-4-phenylbutan-2-yl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 92691371
N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 100541707
2-(5-piperidin-1-ylsulfonylindol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 20918879
N-[2-(4-chlorophenyl)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 4289503
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100800412
N-[(4-chlorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide
CID 20919093
N-[(1S,2R)-2-methylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 92505046
(3R)-1-(1-ethylindol-5-yl)sulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 92751286
2-(5-piperidin-1-ylsulfonylindol-1-yl)acetic acid
CID 20888287

Frequently Asked Questions

What is the IUPAC name of 3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[2-(4-chlorophenyl)ethyl]propanamide?
The IUPAC name of 3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[2-(4-chlorophenyl)ethyl]propanamide (CID 46278529) is 3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[2-(4-chlorophenyl)ethyl]propanamide.
What is the SMILES notation for 3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[2-(4-chlorophenyl)ethyl]propanamide?
The canonical SMILES for 3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[2-(4-chlorophenyl)ethyl]propanamide is O=C(CCn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NCCc1ccc(Cl)cc1.
What is the InChIKey of 3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[2-(4-chlorophenyl)ethyl]propanamide?
The InChIKey is LQUQHYZUDLZUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3S/c26-22-7-5-20(6-8-22)11-14-27-25(30)13-18-28-17-12-21-19-23(9-10-24(21)28)33(31,32)29-15-3-1-2-4-16-29/h5-10,12,17,19H,1-4,11,13-16,18H2,(H,27,30).
What are the key properties of 3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[2-(4-chlorophenyl)ethyl]propanamide?
3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[2-(4-chlorophenyl)ethyl]propanamide has a molecular weight of 488.05 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[2-(4-chlorophenyl)ethyl]propanamide is sourced from PubChem (CID 46278529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).