2-[3-[2-[benzyl-[4-(dimethylamino)phenyl]sulfonylamino]ethyl]indol-1-yl]acetic acid

C27H29N3O4S — CID 163565640

IUPAC2-[3-[2-[benzyl-[4-(dimethylamino)phenyl]sulfonylamino]ethyl]indol-1-yl]acetic acid
SMILESCN(C)c1ccc(S(=O)(=O)N(CCc2cn(CC(=O)O)c3ccccc23)Cc2ccccc2)cc1
InChIInChI=1S/C27H29N3O4S/c1-28(2)23-12-14-24(15-13-23)35(33,34)30(18-21-8-4-3-5-9-21)17-16-22-19-29(20-27(31)32)26-11-7-6-10-25(22)26/h3-15,19H,16-18,20H2,1-2H3,(H,31,32)
InChIKeyFUYJBTCAGTXFNP-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.23
Rot. Bonds10

About 2-[3-[2-[benzyl-[4-(dimethylamino)phenyl]sulfonylamino]ethyl]indol-1-yl]acetic acid

2-[3-[2-[benzyl-[4-(dimethylamino)phenyl]sulfonylamino]ethyl]indol-1-yl]acetic acid (PubChem CID 163565640) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-[3-[2-[benzyl-[4-(dimethylamino)phenyl]sulfonylamino]ethyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[benzyl-[4-(dimethylamino)phenyl]sulfonylamino]ethyl]indol-1-yl]acetic acid
PubChem CID163565640
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name2-[3-[2-[benzyl-[4-(dimethylamino)phenyl]sulfonylamino]ethyl]indol-1-yl]acetic acid
SMILESCN(C)c1ccc(S(=O)(=O)N(CCc2cn(CC(=O)O)c3ccccc23)Cc2ccccc2)cc1
InChIInChI=1S/C27H29N3O4S/c1-28(2)23-12-14-24(15-13-23)35(33,34)30(18-21-8-4-3-5-9-21)17-16-22-19-29(20-27(31)32)26-11-7-6-10-25(22)26/h3-15,19H,16-18,20H2,1-2H3,(H,31,32)
InChIKeyFUYJBTCAGTXFNP-UHFFFAOYSA-N
XLogP4.23
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[benzyl-[2-[1-(carboxymethyl)indol-3-yl]ethyl]sulfamoyl]phenyl]-trimethylazanium
CID 163717520
2-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]acetic acid
CID 113224421
2-[3-[2-[[4-(dimethylamino)phenyl]sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid
CID 163778327
2-[3-(hydroxymethyl)indol-1-yl]acetic acid
CID 15089421
N-(2-aminoethyl)-4-(dimethylamino)-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895835
N-[2-(1-benzylindol-3-yl)ethyl]-N-[(E)-1,2-dichloroethenyl]-4-methylbenzenesulfonamide
CID 154585991
N-benzyl-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 54184847
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
2-[4-[benzyl(propyl)sulfamoyl]phenoxy]acetic acid
CID 113222280
2-[3-(benzenesulfonyl)indol-1-yl]-N-benzyl-N-methylacetamide
CID 16935296
3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid
CID 45472537

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[benzyl-[4-(dimethylamino)phenyl]sulfonylamino]ethyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[benzyl-[4-(dimethylamino)phenyl]sulfonylamino]ethyl]indol-1-yl]acetic acid (CID 163565640) is 2-[3-[2-[benzyl-[4-(dimethylamino)phenyl]sulfonylamino]ethyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[benzyl-[4-(dimethylamino)phenyl]sulfonylamino]ethyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[benzyl-[4-(dimethylamino)phenyl]sulfonylamino]ethyl]indol-1-yl]acetic acid is CN(C)c1ccc(S(=O)(=O)N(CCc2cn(CC(=O)O)c3ccccc23)Cc2ccccc2)cc1.
What is the InChIKey of 2-[3-[2-[benzyl-[4-(dimethylamino)phenyl]sulfonylamino]ethyl]indol-1-yl]acetic acid?
The InChIKey is FUYJBTCAGTXFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-28(2)23-12-14-24(15-13-23)35(33,34)30(18-21-8-4-3-5-9-21)17-16-22-19-29(20-27(31)32)26-11-7-6-10-25(22)26/h3-15,19H,16-18,20H2,1-2H3,(H,31,32).
What are the key properties of 2-[3-[2-[benzyl-[4-(dimethylamino)phenyl]sulfonylamino]ethyl]indol-1-yl]acetic acid?
2-[3-[2-[benzyl-[4-(dimethylamino)phenyl]sulfonylamino]ethyl]indol-1-yl]acetic acid has a molecular weight of 491.61 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[benzyl-[4-(dimethylamino)phenyl]sulfonylamino]ethyl]indol-1-yl]acetic acid is sourced from PubChem (CID 163565640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).