2-[3-[2-[(2-amino-4-benzylphenyl)sulfamoyl]ethyl]indol-1-yl]acetic acid

C25H25N3O4S — CID 170652551

IUPAC2-[3-[2-[(2-amino-4-benzylphenyl)sulfamoyl]ethyl]indol-1-yl]acetic acid
SMILESNc1cc(Cc2ccccc2)ccc1NS(=O)(=O)CCc1cn(CC(=O)O)c2ccccc12
InChIInChI=1S/C25H25N3O4S/c26-22-15-19(14-18-6-2-1-3-7-18)10-11-23(22)27-33(31,32)13-12-20-16-28(17-25(29)30)24-9-5-4-8-21(20)24/h1-11,15-16,27H,12-14,17,26H2,(H,29,30)
InChIKeyBSQUXZJZHBDXES-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.88
Rot. Bonds9

About 2-[3-[2-[(2-amino-4-benzylphenyl)sulfamoyl]ethyl]indol-1-yl]acetic acid

2-[3-[2-[(2-amino-4-benzylphenyl)sulfamoyl]ethyl]indol-1-yl]acetic acid (PubChem CID 170652551) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[3-[2-[(2-amino-4-benzylphenyl)sulfamoyl]ethyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(2-amino-4-benzylphenyl)sulfamoyl]ethyl]indol-1-yl]acetic acid
PubChem CID170652551
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name2-[3-[2-[(2-amino-4-benzylphenyl)sulfamoyl]ethyl]indol-1-yl]acetic acid
SMILESNc1cc(Cc2ccccc2)ccc1NS(=O)(=O)CCc1cn(CC(=O)O)c2ccccc12
InChIInChI=1S/C25H25N3O4S/c26-22-15-19(14-18-6-2-1-3-7-18)10-11-23(22)27-33(31,32)13-12-20-16-28(17-25(29)30)24-9-5-4-8-21(20)24/h1-11,15-16,27H,12-14,17,26H2,(H,29,30)
InChIKeyBSQUXZJZHBDXES-UHFFFAOYSA-N
XLogP3.88
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(hydroxymethyl)indol-1-yl]acetic acid
CID 15089421
2-[3-[(propan-2-ylamino)methyl]indol-1-yl]acetic acid
CID 83776315
3-[1-[2-(carbamoylamino)-2-oxoethyl]indol-3-yl]propanoic acid
CID 28600029
2-(3-benzyl-6-methyl-4-oxoquinolin-1-yl)acetic acid
CID 141141284
2-[3-[2-[benzyl-[4-(dimethylamino)phenyl]sulfonylamino]ethyl]indol-1-yl]acetic acid
CID 163565640
2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]acetic acid
CID 70575857
2-[3-[(pyridin-3-ylmethylamino)methyl]indol-1-yl]acetic acid
CID 102535946
[4-[benzyl-[2-[1-(carboxymethyl)indol-3-yl]ethyl]sulfamoyl]phenyl]-trimethylazanium
CID 163717520
1-(carboxymethyl)indole-3-carboxylic acid
CID 14914502
2-(1-benzylindol-3-yl)-N-methylacetamide
CID 13010553
3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid
CID 43825874
2-[3-[(pyridin-2-ylmethylamino)methyl]indol-1-yl]acetic acid
CID 102535957

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(2-amino-4-benzylphenyl)sulfamoyl]ethyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[(2-amino-4-benzylphenyl)sulfamoyl]ethyl]indol-1-yl]acetic acid (CID 170652551) is 2-[3-[2-[(2-amino-4-benzylphenyl)sulfamoyl]ethyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(2-amino-4-benzylphenyl)sulfamoyl]ethyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[(2-amino-4-benzylphenyl)sulfamoyl]ethyl]indol-1-yl]acetic acid is Nc1cc(Cc2ccccc2)ccc1NS(=O)(=O)CCc1cn(CC(=O)O)c2ccccc12.
What is the InChIKey of 2-[3-[2-[(2-amino-4-benzylphenyl)sulfamoyl]ethyl]indol-1-yl]acetic acid?
The InChIKey is BSQUXZJZHBDXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c26-22-15-19(14-18-6-2-1-3-7-18)10-11-23(22)27-33(31,32)13-12-20-16-28(17-25(29)30)24-9-5-4-8-21(20)24/h1-11,15-16,27H,12-14,17,26H2,(H,29,30).
What are the key properties of 2-[3-[2-[(2-amino-4-benzylphenyl)sulfamoyl]ethyl]indol-1-yl]acetic acid?
2-[3-[2-[(2-amino-4-benzylphenyl)sulfamoyl]ethyl]indol-1-yl]acetic acid has a molecular weight of 463.56 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(2-amino-4-benzylphenyl)sulfamoyl]ethyl]indol-1-yl]acetic acid is sourced from PubChem (CID 170652551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).