N-benzyl-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-propylamino]acetamide

C29H33N3O4S — CID 3547017

IUPACN-benzyl-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-propylamino]acetamide
SMILESCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H33N3O4S/c1-3-18-32(37(34,35)26-15-13-25(36-2)14-16-26)22-29(33)31(21-23-9-5-4-6-10-23)19-17-24-20-30-28-12-8-7-11-27(24)28/h4-16,20,30H,3,17-19,21-22H2,1-2H3
InChIKeyLTVFOZXHAGFWCS-UHFFFAOYSA-N
MW519.67 g/mol
LogP4.85
Rot. Bonds12

About N-benzyl-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-propylamino]acetamide

N-benzyl-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-propylamino]acetamide (PubChem CID 3547017) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is N-benzyl-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-propylamino]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-propylamino]acetamide
PubChem CID3547017
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC NameN-benzyl-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-propylamino]acetamide
SMILESCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H33N3O4S/c1-3-18-32(37(34,35)26-15-13-25(36-2)14-16-26)22-29(33)31(21-23-9-5-4-6-10-23)19-17-24-20-30-28-12-8-7-11-27(24)28/h4-16,20,30H,3,17-19,21-22H2,1-2H3
InChIKeyLTVFOZXHAGFWCS-UHFFFAOYSA-N
XLogP4.85
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 3278699
2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4216925
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]dodecanamide
CID 42664117
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 3457566
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-yloctanamide
CID 4149156
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-4-methoxy-N-propylbenzamide
CID 5047738
N-benzyl-2-[butyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4084538
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide
CID 4069034
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)decanamide
CID 24717882
2-[acetyl(propyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4245533
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide
CID 42770529
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 4998732

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-propylamino]acetamide?
The IUPAC name of N-benzyl-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-propylamino]acetamide (CID 3547017) is N-benzyl-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-propylamino]acetamide.
What is the SMILES notation for N-benzyl-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-propylamino]acetamide?
The canonical SMILES for N-benzyl-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-propylamino]acetamide is CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-benzyl-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-propylamino]acetamide?
The InChIKey is LTVFOZXHAGFWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-3-18-32(37(34,35)26-15-13-25(36-2)14-16-26)22-29(33)31(21-23-9-5-4-6-10-23)19-17-24-20-30-28-12-8-7-11-27(24)28/h4-16,20,30H,3,17-19,21-22H2,1-2H3.
What are the key properties of N-benzyl-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-propylamino]acetamide?
N-benzyl-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-propylamino]acetamide has a molecular weight of 519.67 g/mol, XLogP of 4.85, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-propylamino]acetamide is sourced from PubChem (CID 3547017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).