N-(2-aminophenyl)-4-[[[1-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide

C30H30N4O5S — CID 155525771

IUPACN-(2-aminophenyl)-4-[[[1-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3cccc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)c32)cc1OC
InChIInChI=1S/C30H30N4O5S/c1-38-27-15-14-23(18-28(27)39-2)40(36,37)34-17-16-21-6-5-9-26(29(21)34)32-19-20-10-12-22(13-11-20)30(35)33-25-8-4-3-7-24(25)31/h3-15,18,32H,16-17,19,31H2,1-2H3,(H,33,35)
InChIKeyITXLNWUOTYXOND-UHFFFAOYSA-N
MW558.66 g/mol
LogP4.90
Rot. Bonds9

About N-(2-aminophenyl)-4-[[[1-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[1-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide (PubChem CID 155525771) has the molecular formula C30H30N4O5S and a molecular weight of 558.66 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[1-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[1-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide
PubChem CID155525771
Molecular FormulaC30H30N4O5S
Molecular Weight558.66 g/mol
Exact Mass558.19
IUPAC NameN-(2-aminophenyl)-4-[[[1-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3cccc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)c32)cc1OC
InChIInChI=1S/C30H30N4O5S/c1-38-27-15-14-23(18-28(27)39-2)40(36,37)34-17-16-21-6-5-9-26(29(21)34)32-19-20-10-12-22(13-11-20)30(35)33-25-8-4-3-7-24(25)31/h3-15,18,32H,16-17,19,31H2,1-2H3,(H,33,35)
InChIKeyITXLNWUOTYXOND-UHFFFAOYSA-N
XLogP4.90
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-4-[[[1-(3-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide
CID 155565261
N-(2-aminophenyl)-4-[(3-methoxyanilino)methyl]benzamide
CID 22478895
4-cyano-N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]benzamide
CID 24993216
N-(2-aminophenyl)-4-[(4-methoxy-2-methylanilino)methyl]benzamide
CID 22478761
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 92679944
4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxyphenyl)benzamide
CID 10110195
N-(2-butoxy-5-methoxyphenyl)-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 55675353
N-[2-(2,3-dihydroindol-1-yl)phenyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 38749018
N-(2-aminophenyl)-4-[(3,5-dimethylanilino)methyl]benzamide
CID 22478639
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 4541428
N-(2-aminophenyl)-4-[[(2,6-dimethoxypyrimidin-4-yl)amino]methyl]benzamide
CID 22478791
N-(2-amino-2-oxoethyl)-5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzamide
CID 9295743

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[1-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[1-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide (CID 155525771) is N-(2-aminophenyl)-4-[[[1-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[1-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[1-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide is COc1ccc(S(=O)(=O)N2CCc3cccc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)c32)cc1OC.
What is the InChIKey of N-(2-aminophenyl)-4-[[[1-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide?
The InChIKey is ITXLNWUOTYXOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5S/c1-38-27-15-14-23(18-28(27)39-2)40(36,37)34-17-16-21-6-5-9-26(29(21)34)32-19-20-10-12-22(13-11-20)30(35)33-25-8-4-3-7-24(25)31/h3-15,18,32H,16-17,19,31H2,1-2H3,(H,33,35).
What are the key properties of N-(2-aminophenyl)-4-[[[1-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[1-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide has a molecular weight of 558.66 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[1-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide is sourced from PubChem (CID 155525771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).