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

C29H28N4O4S — CID 155527045

IUPACN-(2-aminophenyl)-4-[[[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3cccc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)c32)cc1
InChIInChI=1S/C29H28N4O4S/c1-37-23-13-15-24(16-14-23)38(35,36)33-18-17-21-5-4-8-27(28(21)33)31-19-20-9-11-22(12-10-20)29(34)32-26-7-3-2-6-25(26)30/h2-16,31H,17-19,30H2,1H3,(H,32,34)
InChIKeyYTEDLDZSZVMYSV-UHFFFAOYSA-N
MW528.63 g/mol
LogP4.89
Rot. Bonds8

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

N-(2-aminophenyl)-4-[[[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide (PubChem CID 155527045) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide
PubChem CID155527045
Molecular FormulaC29H28N4O4S
Molecular Weight528.63 g/mol
Exact Mass528.18
IUPAC NameN-(2-aminophenyl)-4-[[[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3cccc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)c32)cc1
InChIInChI=1S/C29H28N4O4S/c1-37-23-13-15-24(16-14-23)38(35,36)33-18-17-21-5-4-8-27(28(21)33)31-19-20-9-11-22(12-10-20)29(34)32-26-7-3-2-6-25(26)30/h2-16,31H,17-19,30H2,1H3,(H,32,34)
InChIKeyYTEDLDZSZVMYSV-UHFFFAOYSA-N
XLogP4.89
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide (CID 155527045) is N-(2-aminophenyl)-4-[[[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide is COc1ccc(S(=O)(=O)N2CCc3cccc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)c32)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide?
The InChIKey is YTEDLDZSZVMYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-37-23-13-15-24(16-14-23)38(35,36)33-18-17-21-5-4-8-27(28(21)33)31-19-20-9-11-22(12-10-20)29(34)32-26-7-3-2-6-25(26)30/h2-16,31H,17-19,30H2,1H3,(H,32,34).
What are the key properties of N-(2-aminophenyl)-4-[[[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide has a molecular weight of 528.63 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]methyl]benzamide is sourced from PubChem (CID 155527045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).