3-methoxy-4-[2-methyl-1-[5-[2-methyl-3-oxo-3-(propylamino)propyl]-1H-indol-3-yl]propyl]-N-(2-methylphenyl)sulfonylbenzamide

C34H41N3O5S — CID 54443698

IUPAC3-methoxy-4-[2-methyl-1-[5-[2-methyl-3-oxo-3-(propylamino)propyl]-1H-indol-3-yl]propyl]-N-(2-methylphenyl)sulfonylbenzamide
SMILESCCCNC(=O)C(C)Cc1ccc2[nH]cc(C(c3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)C(C)C)c2c1
InChIInChI=1S/C34H41N3O5S/c1-7-16-35-33(38)23(5)17-24-12-15-29-27(18-24)28(20-36-29)32(21(2)3)26-14-13-25(19-30(26)42-6)34(39)37-43(40,41)31-11-9-8-10-22(31)4/h8-15,18-21,23,32,36H,7,16-17H2,1-6H3,(H,35,38)(H,37,39)
InChIKeyWPYKWVUGAPBSOM-UHFFFAOYSA-N
MW603.79 g/mol
LogP6.10
Rot. Bonds12

About 3-methoxy-4-[2-methyl-1-[5-[2-methyl-3-oxo-3-(propylamino)propyl]-1H-indol-3-yl]propyl]-N-(2-methylphenyl)sulfonylbenzamide

3-methoxy-4-[2-methyl-1-[5-[2-methyl-3-oxo-3-(propylamino)propyl]-1H-indol-3-yl]propyl]-N-(2-methylphenyl)sulfonylbenzamide (PubChem CID 54443698) has the molecular formula C34H41N3O5S and a molecular weight of 603.79 g/mol. Its IUPAC name is 3-methoxy-4-[2-methyl-1-[5-[2-methyl-3-oxo-3-(propylamino)propyl]-1H-indol-3-yl]propyl]-N-(2-methylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name3-methoxy-4-[2-methyl-1-[5-[2-methyl-3-oxo-3-(propylamino)propyl]-1H-indol-3-yl]propyl]-N-(2-methylphenyl)sulfonylbenzamide
PubChem CID54443698
Molecular FormulaC34H41N3O5S
Molecular Weight603.79 g/mol
Exact Mass603.28
IUPAC Name3-methoxy-4-[2-methyl-1-[5-[2-methyl-3-oxo-3-(propylamino)propyl]-1H-indol-3-yl]propyl]-N-(2-methylphenyl)sulfonylbenzamide
SMILESCCCNC(=O)C(C)Cc1ccc2[nH]cc(C(c3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)C(C)C)c2c1
InChIInChI=1S/C34H41N3O5S/c1-7-16-35-33(38)23(5)17-24-12-15-29-27(18-24)28(20-36-29)32(21(2)3)26-14-13-25(19-30(26)42-6)34(39)37-43(40,41)31-11-9-8-10-22(31)4/h8-15,18-21,23,32,36H,7,16-17H2,1-6H3,(H,35,38)(H,37,39)
InChIKeyWPYKWVUGAPBSOM-UHFFFAOYSA-N
XLogP6.10
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[5-[2-(butylamino)-2-oxoethyl]-1H-indol-3-yl]butyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
CID 54513346
3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(propylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 14882632
N-[2-[3-[1-[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]ethyl]-1H-indol-5-yl]ethyl]morpholine-4-carboxamide
CID 54069652
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
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
3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(pentylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 14882561
4-[1-[5-(cyclopentylcarbamoylamino)-1H-indol-3-yl]ethyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
CID 54389093
4-[1-(5-amino-1H-indol-3-yl)ethyl]-N-[2-(2-chloroethoxy)phenyl]sulfonyl-3-methoxybenzamide
CID 54205947
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-[[5-[4-(dimethylamino)-4-oxobutyl]-1-propan-2-ylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
CID 14882645
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-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]-2-[2-methoxy-6-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]acetyl]amino]propanoic acid
CID 22026974

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-methyl-1-[5-[2-methyl-3-oxo-3-(propylamino)propyl]-1H-indol-3-yl]propyl]-N-(2-methylphenyl)sulfonylbenzamide?
The IUPAC name of 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) is 3-methoxy-4-[2-methyl-1-[5-[2-methyl-3-oxo-3-(propylamino)propyl]-1H-indol-3-yl]propyl]-N-(2-methylphenyl)sulfonylbenzamide.
What is the SMILES notation for 3-methoxy-4-[2-methyl-1-[5-[2-methyl-3-oxo-3-(propylamino)propyl]-1H-indol-3-yl]propyl]-N-(2-methylphenyl)sulfonylbenzamide?
The canonical SMILES for 3-methoxy-4-[2-methyl-1-[5-[2-methyl-3-oxo-3-(propylamino)propyl]-1H-indol-3-yl]propyl]-N-(2-methylphenyl)sulfonylbenzamide is CCCNC(=O)C(C)Cc1ccc2[nH]cc(C(c3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)C(C)C)c2c1.
What is the InChIKey of 3-methoxy-4-[2-methyl-1-[5-[2-methyl-3-oxo-3-(propylamino)propyl]-1H-indol-3-yl]propyl]-N-(2-methylphenyl)sulfonylbenzamide?
The InChIKey is WPYKWVUGAPBSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O5S/c1-7-16-35-33(38)23(5)17-24-12-15-29-27(18-24)28(20-36-29)32(21(2)3)26-14-13-25(19-30(26)42-6)34(39)37-43(40,41)31-11-9-8-10-22(31)4/h8-15,18-21,23,32,36H,7,16-17H2,1-6H3,(H,35,38)(H,37,39).
What are the key properties of 3-methoxy-4-[2-methyl-1-[5-[2-methyl-3-oxo-3-(propylamino)propyl]-1H-indol-3-yl]propyl]-N-(2-methylphenyl)sulfonylbenzamide?
3-methoxy-4-[2-methyl-1-[5-[2-methyl-3-oxo-3-(propylamino)propyl]-1H-indol-3-yl]propyl]-N-(2-methylphenyl)sulfonylbenzamide has a molecular weight of 603.79 g/mol, XLogP of 6.10, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-methyl-1-[5-[2-methyl-3-oxo-3-(propylamino)propyl]-1H-indol-3-yl]propyl]-N-(2-methylphenyl)sulfonylbenzamide is sourced from PubChem (CID 54443698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).