3-[[[2-[(1-acetyl-2,3-dihydroindol-7-yl)-(4-methylphenyl)sulfonylamino]acetyl]amino]methyl]benzoic acid

C27H27N3O6S — CID 58009567

IUPAC3-[[[2-[(1-acetyl-2,3-dihydroindol-7-yl)-(4-methylphenyl)sulfonylamino]acetyl]amino]methyl]benzoic acid
SMILESCC(=O)N1CCc2cccc(N(CC(=O)NCc3cccc(C(=O)O)c3)S(=O)(=O)c3ccc(C)cc3)c21
InChIInChI=1S/C27H27N3O6S/c1-18-9-11-23(12-10-18)37(35,36)30(24-8-4-6-21-13-14-29(19(2)31)26(21)24)17-25(32)28-16-20-5-3-7-22(15-20)27(33)34/h3-12,15H,13-14,16-17H2,1-2H3,(H,28,32)(H,33,34)
InChIKeyBFGGMPTZCYEVRJ-UHFFFAOYSA-N
MW521.60 g/mol
LogP3.11
Rot. Bonds8

About 3-[[[2-[(1-acetyl-2,3-dihydroindol-7-yl)-(4-methylphenyl)sulfonylamino]acetyl]amino]methyl]benzoic acid

3-[[[2-[(1-acetyl-2,3-dihydroindol-7-yl)-(4-methylphenyl)sulfonylamino]acetyl]amino]methyl]benzoic acid (PubChem CID 58009567) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is 3-[[[2-[(1-acetyl-2,3-dihydroindol-7-yl)-(4-methylphenyl)sulfonylamino]acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-[(1-acetyl-2,3-dihydroindol-7-yl)-(4-methylphenyl)sulfonylamino]acetyl]amino]methyl]benzoic acid
PubChem CID58009567
Molecular FormulaC27H27N3O6S
Molecular Weight521.60 g/mol
Exact Mass521.16
IUPAC Name3-[[[2-[(1-acetyl-2,3-dihydroindol-7-yl)-(4-methylphenyl)sulfonylamino]acetyl]amino]methyl]benzoic acid
SMILESCC(=O)N1CCc2cccc(N(CC(=O)NCc3cccc(C(=O)O)c3)S(=O)(=O)c3ccc(C)cc3)c21
InChIInChI=1S/C27H27N3O6S/c1-18-9-11-23(12-10-18)37(35,36)30(24-8-4-6-21-13-14-29(19(2)31)26(21)24)17-25(32)28-16-20-5-3-7-22(15-20)27(33)34/h3-12,15H,13-14,16-17H2,1-2H3,(H,28,32)(H,33,34)
InChIKeyBFGGMPTZCYEVRJ-UHFFFAOYSA-N
XLogP3.11
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[[2-[(1-acetyl-2,3-dihydroindol-7-yl)-(4-methylphenyl)sulfonylamino]acetyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[[[2-[2-methyl-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoic acid
CID 58009717
3-[[[2-(5-fluoro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009510
3-[[[2-[3-chloro-2-(2-hydroxyethyl)-N-(4-methylphenyl)sulfonylanilino]acetyl]amino]methyl]benzoic acid
CID 58009619
3-[[[2-(3-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009575
3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid
CID 58009556
3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzamide
CID 58009436
2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30213124
amino 3-[[[2-(2,3-difluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate
CID 71022485
3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009520
3-[[[2-(3-chloro-N-[4-(3-methoxy-3-oxopropyl)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid
CID 58009499
3-[[[2-(3-chloro-2-methyl-N-[4-(morpholine-4-carbonylamino)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009590
N,N-dimethyl-3-[[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]methyl]benzamide
CID 46415351

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[(1-acetyl-2,3-dihydroindol-7-yl)-(4-methylphenyl)sulfonylamino]acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-[(1-acetyl-2,3-dihydroindol-7-yl)-(4-methylphenyl)sulfonylamino]acetyl]amino]methyl]benzoic acid (CID 58009567) is 3-[[[2-[(1-acetyl-2,3-dihydroindol-7-yl)-(4-methylphenyl)sulfonylamino]acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-[(1-acetyl-2,3-dihydroindol-7-yl)-(4-methylphenyl)sulfonylamino]acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-[(1-acetyl-2,3-dihydroindol-7-yl)-(4-methylphenyl)sulfonylamino]acetyl]amino]methyl]benzoic acid is CC(=O)N1CCc2cccc(N(CC(=O)NCc3cccc(C(=O)O)c3)S(=O)(=O)c3ccc(C)cc3)c21.
What is the InChIKey of 3-[[[2-[(1-acetyl-2,3-dihydroindol-7-yl)-(4-methylphenyl)sulfonylamino]acetyl]amino]methyl]benzoic acid?
The InChIKey is BFGGMPTZCYEVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-18-9-11-23(12-10-18)37(35,36)30(24-8-4-6-21-13-14-29(19(2)31)26(21)24)17-25(32)28-16-20-5-3-7-22(15-20)27(33)34/h3-12,15H,13-14,16-17H2,1-2H3,(H,28,32)(H,33,34).
What are the key properties of 3-[[[2-[(1-acetyl-2,3-dihydroindol-7-yl)-(4-methylphenyl)sulfonylamino]acetyl]amino]methyl]benzoic acid?
3-[[[2-[(1-acetyl-2,3-dihydroindol-7-yl)-(4-methylphenyl)sulfonylamino]acetyl]amino]methyl]benzoic acid has a molecular weight of 521.60 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[(1-acetyl-2,3-dihydroindol-7-yl)-(4-methylphenyl)sulfonylamino]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 58009567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).