4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxy-N-(4-nitrophenyl)sulfonylbenzamide

C31H34N4O7S — CID 14753063

IUPAC4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxy-N-(4-nitrophenyl)sulfonylbenzamide
SMILESCCCCC(CC)C(=O)Nc1ccc2ccn(Cc3ccc(C(=O)NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3OC)c2c1
InChIInChI=1S/C31H34N4O7S/c1-4-6-7-21(5-2)30(36)32-25-11-10-22-16-17-34(28(22)19-25)20-24-9-8-23(18-29(24)42-3)31(37)33-43(40,41)27-14-12-26(13-15-27)35(38)39/h8-19,21H,4-7,20H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyYRWCQAPUCJYHEU-UHFFFAOYSA-N
MW606.70 g/mol
LogP5.88
Rot. Bonds13

About 4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxy-N-(4-nitrophenyl)sulfonylbenzamide

4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxy-N-(4-nitrophenyl)sulfonylbenzamide (PubChem CID 14753063) has the molecular formula C31H34N4O7S and a molecular weight of 606.70 g/mol. Its IUPAC name is 4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxy-N-(4-nitrophenyl)sulfonylbenzamide.

Molecular Properties

Compound Name4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxy-N-(4-nitrophenyl)sulfonylbenzamide
PubChem CID14753063
Molecular FormulaC31H34N4O7S
Molecular Weight606.70 g/mol
Exact Mass606.21
IUPAC Name4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxy-N-(4-nitrophenyl)sulfonylbenzamide
SMILESCCCCC(CC)C(=O)Nc1ccc2ccn(Cc3ccc(C(=O)NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3OC)c2c1
InChIInChI=1S/C31H34N4O7S/c1-4-6-7-21(5-2)30(36)32-25-11-10-22-16-17-34(28(22)19-25)20-24-9-8-23(18-29(24)42-3)31(37)33-43(40,41)27-14-12-26(13-15-27)35(38)39/h8-19,21H,4-7,20H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyYRWCQAPUCJYHEU-UHFFFAOYSA-N
XLogP5.88
TPSA149.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[6-(hexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate
CID 14708767
methyl 4-[[3-acetyl-6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate
CID 19744318
4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-N-(2-hydroxy-3-methylphenyl)sulfonyl-3-methoxybenzamide
CID 70352931
butyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indazol-6-yl]carbamate
CID 14753015
(2S)-N-[4-(acetylsulfamoyl)phenyl]-2-ethylhexanamide
CID 7801539
2-ethyl-N-[3-(2-ethylhexanoylamino)-4-nitrophenyl]hexanamide
CID 2931731
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
methyl 4-[[5-(2-ethylhexanoylamino)-1H-indol-3-yl]methyl]-3-methoxybenzoate
CID 23365894
(2S)-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-ethylhexanamide
CID 7299565
N-(2-iodophenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide
CID 19793631
N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide
CID 22007146
methyl 3-methoxy-4-[(6-nitrobenzimidazol-1-yl)methyl]benzoate
CID 14763096

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxy-N-(4-nitrophenyl)sulfonylbenzamide?
The IUPAC name of 4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxy-N-(4-nitrophenyl)sulfonylbenzamide (CID 14753063) is 4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxy-N-(4-nitrophenyl)sulfonylbenzamide.
What is the SMILES notation for 4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxy-N-(4-nitrophenyl)sulfonylbenzamide?
The canonical SMILES for 4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxy-N-(4-nitrophenyl)sulfonylbenzamide is CCCCC(CC)C(=O)Nc1ccc2ccn(Cc3ccc(C(=O)NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3OC)c2c1.
What is the InChIKey of 4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxy-N-(4-nitrophenyl)sulfonylbenzamide?
The InChIKey is YRWCQAPUCJYHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O7S/c1-4-6-7-21(5-2)30(36)32-25-11-10-22-16-17-34(28(22)19-25)20-24-9-8-23(18-29(24)42-3)31(37)33-43(40,41)27-14-12-26(13-15-27)35(38)39/h8-19,21H,4-7,20H2,1-3H3,(H,32,36)(H,33,37).
What are the key properties of 4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxy-N-(4-nitrophenyl)sulfonylbenzamide?
4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxy-N-(4-nitrophenyl)sulfonylbenzamide has a molecular weight of 606.70 g/mol, XLogP of 5.88, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxy-N-(4-nitrophenyl)sulfonylbenzamide is sourced from PubChem (CID 14753063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).