7-[(E)-2-[3-(benzenesulfonylcarbamoyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

C37H30N2O6S — CID 68935319

IUPAC7-[(E)-2-[3-(benzenesulfonylcarbamoyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
SMILESO=C(NS(=O)(=O)c1ccccc1)c1cccc(/C=C/c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c1
InChIInChI=1S/C37H30N2O6S/c40-36(39-46(43,44)29-15-2-1-3-16-29)28-14-6-10-25(24-28)21-22-27-13-7-18-31-32(35(37(41)42)38-34(27)31)19-9-23-45-33-20-8-12-26-11-4-5-17-30(26)33/h1-8,10-18,20-22,24,38H,9,19,23H2,(H,39,40)(H,41,42)/b22-21+
InChIKeyXWEMUPHELAYXHM-QURGRASLSA-N
MW630.72 g/mol
LogP7.32
Rot. Bonds11

About 7-[(E)-2-[3-(benzenesulfonylcarbamoyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

7-[(E)-2-[3-(benzenesulfonylcarbamoyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (PubChem CID 68935319) has the molecular formula C37H30N2O6S and a molecular weight of 630.72 g/mol. Its IUPAC name is 7-[(E)-2-[3-(benzenesulfonylcarbamoyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[(E)-2-[3-(benzenesulfonylcarbamoyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
PubChem CID68935319
Molecular FormulaC37H30N2O6S
Molecular Weight630.72 g/mol
Exact Mass630.18
IUPAC Name7-[(E)-2-[3-(benzenesulfonylcarbamoyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
SMILESO=C(NS(=O)(=O)c1ccccc1)c1cccc(/C=C/c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c1
InChIInChI=1S/C37H30N2O6S/c40-36(39-46(43,44)29-15-2-1-3-16-29)28-14-6-10-25(24-28)21-22-27-13-7-18-31-32(35(37(41)42)38-34(27)31)19-9-23-45-33-20-8-12-26-11-4-5-17-30(26)33/h1-8,10-18,20-22,24,38H,9,19,23H2,(H,39,40)(H,41,42)/b22-21+
InChIKeyXWEMUPHELAYXHM-QURGRASLSA-N
XLogP7.32
TPSA125.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(3-naphthalen-1-yloxypropyl)-7-[(E)-2-phenylethenyl]-1H-indole-2-carboxylic acid
CID 25022384
3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid
CID 68936428
7-naphthalen-2-yl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
CID 25144754
[7-[(E)-2-[3-(4-benzylpiperidine-1-carbonyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130274034
7-(5-carboxy-2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
CID 25144329
3-(3-naphthalen-1-yloxypropyl)-7-(2-phenylanilino)-1H-indole-2-carboxylic acid
CID 68935316
3-(3-naphthalen-1-yloxypropyl)-7-[2-[4-(3-phenylpropyl)phenyl]ethyl]-1H-indole-2-carboxylic acid
CID 68933208
5-chloro-3-(3-naphthalen-1-yloxypropyl)-7-phenyl-1H-indole-2-carboxylic acid
CID 25144192
3-(3-naphthalen-1-yloxypropyl)-7-(2-propylanilino)-1H-indole-2-carboxylic acid
CID 68941775
7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
CID 25143630
7-(2-methoxy-5-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
CID 68936409
7-(4-methyl-2-prop-1-enyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
CID 68935148

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-[3-(benzenesulfonylcarbamoyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 7-[(E)-2-[3-(benzenesulfonylcarbamoyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (CID 68935319) is 7-[(E)-2-[3-(benzenesulfonylcarbamoyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-[(E)-2-[3-(benzenesulfonylcarbamoyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-[(E)-2-[3-(benzenesulfonylcarbamoyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is O=C(NS(=O)(=O)c1ccccc1)c1cccc(/C=C/c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c1.
What is the InChIKey of 7-[(E)-2-[3-(benzenesulfonylcarbamoyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
The InChIKey is XWEMUPHELAYXHM-QURGRASLSA-N. The full InChI is InChI=1S/C37H30N2O6S/c40-36(39-46(43,44)29-15-2-1-3-16-29)28-14-6-10-25(24-28)21-22-27-13-7-18-31-32(35(37(41)42)38-34(27)31)19-9-23-45-33-20-8-12-26-11-4-5-17-30(26)33/h1-8,10-18,20-22,24,38H,9,19,23H2,(H,39,40)(H,41,42)/b22-21+.
What are the key properties of 7-[(E)-2-[3-(benzenesulfonylcarbamoyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
7-[(E)-2-[3-(benzenesulfonylcarbamoyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid has a molecular weight of 630.72 g/mol, XLogP of 7.32, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-[3-(benzenesulfonylcarbamoyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68935319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).