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

C35H42N4O6S — CID 19870555

About 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

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 (PubChem CID 19870555) has the molecular formula C35H42N4O6S and a molecular weight of 646.81 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 19870555
• Molecular Formula: C35H42N4O6S
• Molecular Weight: 646.81 g/mol
• Exact Mass: 646.28
• IUPAC Name: 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
• SMILES: CCCNC(=O)C(C)Cc1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C(C)(C)C(N)=O
• InChI: InChI=1S/C35H42N4O6S/c1-7-16-37-32(40)23(3)17-24-12-15-29-28(18-24)27(21-39(29)35(4,5)34(36)42)19-25-13-14-26(20-30(25)45-6)33(41)38-46(43,44)31-11-9-8-10-22(31)2/h8-15,18,20-21,23H,7,16-17,19H2,1-6H3,(H2,36,42)(H,37,40)(H,38,41)
• InChIKey: BKAANPNINBTNKR-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 149.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.81
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCNC(=O)C(C)Cc1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C(C)(C)C(N)=O.

What is the InChIKey of 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?

The InChIKey is BKAANPNINBTNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O6S/c1-7-16-37-32(40)23(3)17-24-12-15-29-28(18-24)27(21-39(29)35(4,5)34(36)42)19-25-13-14-26(20-30(25)45-6)33(41)38-46(43,44)31-11-9-8-10-22(31)2/h8-15,18,20-21,23H,7,16-17,19H2,1-6H3,(H2,36,42)(H,37,40)(H,38,41).

What are the key properties of 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?

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 has a molecular weight of 646.81 g/mol, XLogP of 4.59, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 19870555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).