4-[[1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid

C26H23ClN2O4S — CID 174667105

IUPAC4-[[1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid
SMILESNCc1ccc(C=CCS(=O)(=O)n2c(Cc3ccc(C(=O)O)cc3)cc3cc(Cl)ccc32)cc1
InChIInChI=1S/C26H23ClN2O4S/c27-23-11-12-25-22(15-23)16-24(14-19-7-9-21(10-8-19)26(30)31)29(25)34(32,33)13-1-2-18-3-5-20(17-28)6-4-18/h1-12,15-16H,13-14,17,28H2,(H,30,31)
InChIKeyBASLFZVAYQBOLI-UHFFFAOYSA-N
MW495.00 g/mol
LogP4.93
Rot. Bonds8

About 4-[[1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid

4-[[1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid (PubChem CID 174667105) has the molecular formula C26H23ClN2O4S and a molecular weight of 495.00 g/mol. Its IUPAC name is 4-[[1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid
PubChem CID174667105
Molecular FormulaC26H23ClN2O4S
Molecular Weight495.00 g/mol
Exact Mass494.11
IUPAC Name4-[[1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid
SMILESNCc1ccc(C=CCS(=O)(=O)n2c(Cc3ccc(C(=O)O)cc3)cc3cc(Cl)ccc32)cc1
InChIInChI=1S/C26H23ClN2O4S/c27-23-11-12-25-22(15-23)16-24(14-19-7-9-21(10-8-19)26(30)31)29(25)34(32,33)13-1-2-18-3-5-20(17-28)6-4-18/h1-12,15-16H,13-14,17,28H2,(H,30,31)
InChIKeyBASLFZVAYQBOLI-UHFFFAOYSA-N
XLogP4.93
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid (CID 174667105) is 4-[[1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid is NCc1ccc(C=CCS(=O)(=O)n2c(Cc3ccc(C(=O)O)cc3)cc3cc(Cl)ccc32)cc1.
What is the InChIKey of 4-[[1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid?
The InChIKey is BASLFZVAYQBOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4S/c27-23-11-12-25-22(15-23)16-24(14-19-7-9-21(10-8-19)26(30)31)29(25)34(32,33)13-1-2-18-3-5-20(17-28)6-4-18/h1-12,15-16H,13-14,17,28H2,(H,30,31).
What are the key properties of 4-[[1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid?
4-[[1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid has a molecular weight of 495.00 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 174667105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).