4-[1-[5-[2-(butylamino)-2-oxoethyl]-1H-indol-3-yl]butyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide

C33H39N3O5S — CID 54513346

IUPAC4-[1-[5-[2-(butylamino)-2-oxoethyl]-1H-indol-3-yl]butyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
SMILESCCCCNC(=O)Cc1ccc2[nH]cc(C(CCC)c3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1
InChIInChI=1S/C33H39N3O5S/c1-5-7-17-34-32(37)19-23-13-16-29-27(18-23)28(21-35-29)25(10-6-2)26-15-14-24(20-30(26)41-4)33(38)36-42(39,40)31-12-9-8-11-22(31)3/h8-9,11-16,18,20-21,25,35H,5-7,10,17,19H2,1-4H3,(H,34,37)(H,36,38)
InChIKeyYKRQFONOYJDBEF-UHFFFAOYSA-N
MW589.76 g/mol
LogP5.99
Rot. Bonds13

About 4-[1-[5-[2-(butylamino)-2-oxoethyl]-1H-indol-3-yl]butyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide

4-[1-[5-[2-(butylamino)-2-oxoethyl]-1H-indol-3-yl]butyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide (PubChem CID 54513346) has the molecular formula C33H39N3O5S and a molecular weight of 589.76 g/mol. Its IUPAC name is 4-[1-[5-[2-(butylamino)-2-oxoethyl]-1H-indol-3-yl]butyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name4-[1-[5-[2-(butylamino)-2-oxoethyl]-1H-indol-3-yl]butyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
PubChem CID54513346
Molecular FormulaC33H39N3O5S
Molecular Weight589.76 g/mol
Exact Mass589.26
IUPAC Name4-[1-[5-[2-(butylamino)-2-oxoethyl]-1H-indol-3-yl]butyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
SMILESCCCCNC(=O)Cc1ccc2[nH]cc(C(CCC)c3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1
InChIInChI=1S/C33H39N3O5S/c1-5-7-17-34-32(37)19-23-13-16-29-27(18-23)28(21-35-29)25(10-6-2)26-15-14-24(20-30(26)41-4)33(38)36-42(39,40)31-12-9-8-11-22(31)3/h8-9,11-16,18,20-21,25,35H,5-7,10,17,19H2,1-4H3,(H,34,37)(H,36,38)
InChIKeyYKRQFONOYJDBEF-UHFFFAOYSA-N
XLogP5.99
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.76
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-4-[2-methyl-1-[5-[2-methyl-3-oxo-3-(propylamino)propyl]-1H-indol-3-yl]propyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 54443698
4-[3-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-3-oxopropyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
CID 18637389
N-[2-[3-[1-[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]ethyl]-1H-indol-5-yl]ethyl]morpholine-4-carboxamide
CID 54069652
3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(pentylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 14882561
cyclopentyl N-[3-[2-(7-chloroquinolin-2-yl)-1-[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]ethyl]-1H-indol-5-yl]carbamate
CID 54317711
4-[1-(5-amino-1H-indol-3-yl)ethyl]-N-[2-(2-chloroethoxy)phenyl]sulfonyl-3-methoxybenzamide
CID 54205947
3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(propylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 14882632
3-methoxy-N-(2-methylphenyl)sulfonyl-4-[[5-[4-oxo-4-(propan-2-ylamino)butyl]-1-propylindol-3-yl]methyl]benzamide
CID 14882628
3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(2-methylheptyl)indole-5-carboxamide
CID 10461264
methyl 3-methoxy-4-[1-[5-[(2-oxo-1-propylpyrrolidin-3-yl)methyl]-1H-indol-3-yl]butyl]benzoate
CID 67869217
4-[[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-[2-methyl-3-oxo-3-(propylamino)propyl]indol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
CID 19870555
4-[[5-[4-(dimethylamino)-4-oxobutyl]-1-propan-2-ylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
CID 14882645

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[2-(butylamino)-2-oxoethyl]-1H-indol-3-yl]butyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The IUPAC name of 4-[1-[5-[2-(butylamino)-2-oxoethyl]-1H-indol-3-yl]butyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide (CID 54513346) is 4-[1-[5-[2-(butylamino)-2-oxoethyl]-1H-indol-3-yl]butyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide.
What is the SMILES notation for 4-[1-[5-[2-(butylamino)-2-oxoethyl]-1H-indol-3-yl]butyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The canonical SMILES for 4-[1-[5-[2-(butylamino)-2-oxoethyl]-1H-indol-3-yl]butyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide is CCCCNC(=O)Cc1ccc2[nH]cc(C(CCC)c3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1.
What is the InChIKey of 4-[1-[5-[2-(butylamino)-2-oxoethyl]-1H-indol-3-yl]butyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The InChIKey is YKRQFONOYJDBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O5S/c1-5-7-17-34-32(37)19-23-13-16-29-27(18-23)28(21-35-29)25(10-6-2)26-15-14-24(20-30(26)41-4)33(38)36-42(39,40)31-12-9-8-11-22(31)3/h8-9,11-16,18,20-21,25,35H,5-7,10,17,19H2,1-4H3,(H,34,37)(H,36,38).
What are the key properties of 4-[1-[5-[2-(butylamino)-2-oxoethyl]-1H-indol-3-yl]butyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
4-[1-[5-[2-(butylamino)-2-oxoethyl]-1H-indol-3-yl]butyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide has a molecular weight of 589.76 g/mol, XLogP of 5.99, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[2-(butylamino)-2-oxoethyl]-1H-indol-3-yl]butyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide is sourced from PubChem (CID 54513346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).