2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide

C25H31N3O4S — CID 20919077

IUPAC2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)n2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1
InChIInChI=1S/C25H31N3O4S/c1-19(25(29)26-18-20-7-9-22(32-2)10-8-20)28-16-13-21-17-23(11-12-24(21)28)33(30,31)27-14-5-3-4-6-15-27/h7-13,16-17,19H,3-6,14-15,18H2,1-2H3,(H,26,29)
InChIKeyOOSDYDWRZUIMAM-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.09
Rot. Bonds7

About 2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide

2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 20919077) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID20919077
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)n2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1
InChIInChI=1S/C25H31N3O4S/c1-19(25(29)26-18-20-7-9-22(32-2)10-8-20)28-16-13-21-17-23(11-12-24(21)28)33(30,31)27-14-5-3-4-6-15-27/h7-13,16-17,19H,3-6,14-15,18H2,1-2H3,(H,26,29)
InChIKeyOOSDYDWRZUIMAM-UHFFFAOYSA-N
XLogP4.09
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-piperidin-1-ylsulfonylindol-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 20919118
N-[(4-chlorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide
CID 20919093
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
(2R)-N-cyclopropyl-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 92723149
N-[(4-methoxyphenyl)methyl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 166434953
(2S)-1-piperidin-1-yl-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propan-1-one
CID 92723142
(2R)-1-piperidin-1-yl-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propan-1-one
CID 92723143
(2S)-N-[(2-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide
CID 92706434
(2R)-N-[(2-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide
CID 92706435
(2R)-N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 26709367
3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 46278542

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of 2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide (CID 20919077) is 2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)C(C)n2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1.
What is the InChIKey of 2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is OOSDYDWRZUIMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-19(25(29)26-18-20-7-9-22(32-2)10-8-20)28-16-13-21-17-23(11-12-24(21)28)33(30,31)27-14-5-3-4-6-15-27/h7-13,16-17,19H,3-6,14-15,18H2,1-2H3,(H,26,29).
What are the key properties of 2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 469.61 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 20919077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).