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

C26H23ClN2O4S — CID 174655368

IUPAC4-[[1-[3-[3-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid
SMILESNCc1cccc(C=CCS(=O)(=O)n2c(Cc3ccc(C(=O)O)cc3)cc3cc(Cl)ccc32)c1
InChIInChI=1S/C26H23ClN2O4S/c27-23-10-11-25-22(15-23)16-24(14-19-6-8-21(9-7-19)26(30)31)29(25)34(32,33)12-2-5-18-3-1-4-20(13-18)17-28/h1-11,13,15-16H,12,14,17,28H2,(H,30,31)
InChIKeyCMXKPLOELNRHGL-UHFFFAOYSA-N
MW495.00 g/mol
LogP4.93
Rot. Bonds8

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

4-[[1-[3-[3-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid (PubChem CID 174655368) has the molecular formula C26H23ClN2O4S and a molecular weight of 495.00 g/mol. Its IUPAC name is 4-[[1-[3-[3-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[3-[3-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid
PubChem CID174655368
Molecular FormulaC26H23ClN2O4S
Molecular Weight495.00 g/mol
Exact Mass494.11
IUPAC Name4-[[1-[3-[3-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid
SMILESNCc1cccc(C=CCS(=O)(=O)n2c(Cc3ccc(C(=O)O)cc3)cc3cc(Cl)ccc32)c1
InChIInChI=1S/C26H23ClN2O4S/c27-23-10-11-25-22(15-23)16-24(14-19-6-8-21(9-7-19)26(30)31)29(25)34(32,33)12-2-5-18-3-1-4-20(13-18)17-28/h1-11,13,15-16H,12,14,17,28H2,(H,30,31)
InChIKeyCMXKPLOELNRHGL-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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Related Compounds

4-[[1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid
CID 174667105
4-[[5-chloro-1-[3-(4-propan-2-ylphenyl)prop-2-enylsulfonyl]indol-2-yl]methyl]benzoic acid
CID 175274000
4-[[1-[3-[4-(2-methylbutan-2-yl)phenyl]prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
CID 174702742
4-[[5-chloro-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-2-yl]methyl]benzoic acid
CID 70662928
3-[1-[3-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl]-5-chloroindol-2-yl]propanoic acid
CID 174560960
methyl 1-[3-(3-chlorophenyl)prop-2-enylsulfonyl]indole-2-carboxylate
CID 174407180
4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid
CID 62646802
(E)-3-(3-chlorophenyl)prop-2-ene-1-sulfonic acid
CID 132533790
4-[[1-[1-(3-tert-butylphenyl)prop-2-enylsulfonyl]-5-methylindol-2-yl]methyl]benzoic acid
CID 174712485
acetic acid;(3-chlorophenyl)methanamine
CID 174881740
4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63879545
4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid
CID 53214174

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[3-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-[3-[3-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid (CID 174655368) is 4-[[1-[3-[3-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-[3-[3-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-[3-[3-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid is NCc1cccc(C=CCS(=O)(=O)n2c(Cc3ccc(C(=O)O)cc3)cc3cc(Cl)ccc32)c1.
What is the InChIKey of 4-[[1-[3-[3-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid?
The InChIKey is CMXKPLOELNRHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4S/c27-23-10-11-25-22(15-23)16-24(14-19-6-8-21(9-7-19)26(30)31)29(25)34(32,33)12-2-5-18-3-1-4-20(13-18)17-28/h1-11,13,15-16H,12,14,17,28H2,(H,30,31).
What are the key properties of 4-[[1-[3-[3-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid?
4-[[1-[3-[3-(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-[3-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 174655368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).