3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide

C25H31N3O4S — CID 46278542

IUPAC3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(CNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)c1
InChIInChI=1S/C25H31N3O4S/c1-32-22-8-6-7-20(17-22)19-26-25(29)12-16-27-15-11-21-18-23(9-10-24(21)27)33(30,31)28-13-4-2-3-5-14-28/h6-11,15,17-18H,2-5,12-14,16,19H2,1H3,(H,26,29)
InChIKeyVHFSEXFZYCYJBQ-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.92
Rot. Bonds8

About 3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide

3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide (PubChem CID 46278542) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide
PubChem CID46278542
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(CNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)c1
InChIInChI=1S/C25H31N3O4S/c1-32-22-8-6-7-20(17-22)19-26-25(29)12-16-27-15-11-21-18-23(9-10-24(21)27)33(30,31)28-13-4-2-3-5-14-28/h6-11,15,17-18H,2-5,12-14,16,19H2,1H3,(H,26,29)
InChIKeyVHFSEXFZYCYJBQ-UHFFFAOYSA-N
XLogP3.92
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methoxyphenyl)methyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 24789970
2-(5-piperidin-1-ylsulfonylindol-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 20918891
3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 46278529
N-[(2R)-4-phenylbutan-2-yl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 92691371
N-cyclohexyl-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 46278693
2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 20919077
N-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 20973692
N-[(3-methoxyphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 27231712
1-[(3-methoxyphenyl)methyl]-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
CID 53110881
N-[(1S,2R)-2-methylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 92505046
5-methoxy-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]pentanamide
CID 60621896
3-(1-ethylindol-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 71840847

Frequently Asked Questions

What is the IUPAC name of 3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide (CID 46278542) is 3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide is COc1cccc(CNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)c1.
What is the InChIKey of 3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
The InChIKey is VHFSEXFZYCYJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-32-22-8-6-7-20(17-22)19-26-25(29)12-16-27-15-11-21-18-23(9-10-24(21)27)33(30,31)28-13-4-2-3-5-14-28/h6-11,15,17-18H,2-5,12-14,16,19H2,1H3,(H,26,29).
What are the key properties of 3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide has a molecular weight of 469.61 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 46278542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).