2-cyclopropyl-1-(3-methoxycarbonylphenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid

C25H27NO6S — CID 118113067

IUPAC2-cyclopropyl-1-(3-methoxycarbonylphenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid
SMILESCOC(=O)c1cccc(S(=O)(=O)N2c3ccc(C(=O)O)cc3C3(CCCCC3)C2C2CC2)c1
InChIInChI=1S/C25H27NO6S/c1-32-24(29)18-6-5-7-19(14-18)33(30,31)26-21-11-10-17(23(27)28)15-20(21)25(12-3-2-4-13-25)22(26)16-8-9-16/h5-7,10-11,14-16,22H,2-4,8-9,12-13H2,1H3,(H,27,28)
InChIKeyHOJRESKGHXQKDG-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.36
Rot. Bonds5

About 2-cyclopropyl-1-(3-methoxycarbonylphenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid

2-cyclopropyl-1-(3-methoxycarbonylphenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid (PubChem CID 118113067) has the molecular formula C25H27NO6S and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-cyclopropyl-1-(3-methoxycarbonylphenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-1-(3-methoxycarbonylphenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid
PubChem CID118113067
Molecular FormulaC25H27NO6S
Molecular Weight469.56 g/mol
Exact Mass469.16
IUPAC Name2-cyclopropyl-1-(3-methoxycarbonylphenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid
SMILESCOC(=O)c1cccc(S(=O)(=O)N2c3ccc(C(=O)O)cc3C3(CCCCC3)C2C2CC2)c1
InChIInChI=1S/C25H27NO6S/c1-32-24(29)18-6-5-7-19(14-18)33(30,31)26-21-11-10-17(23(27)28)15-20(21)25(12-3-2-4-13-25)22(26)16-8-9-16/h5-7,10-11,14-16,22H,2-4,8-9,12-13H2,1H3,(H,27,28)
InChIKeyHOJRESKGHXQKDG-UHFFFAOYSA-N
XLogP4.36
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-(3-methoxycarbonylphenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid?
The IUPAC name of 2-cyclopropyl-1-(3-methoxycarbonylphenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid (CID 118113067) is 2-cyclopropyl-1-(3-methoxycarbonylphenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-1-(3-methoxycarbonylphenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-1-(3-methoxycarbonylphenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid is COC(=O)c1cccc(S(=O)(=O)N2c3ccc(C(=O)O)cc3C3(CCCCC3)C2C2CC2)c1.
What is the InChIKey of 2-cyclopropyl-1-(3-methoxycarbonylphenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid?
The InChIKey is HOJRESKGHXQKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6S/c1-32-24(29)18-6-5-7-19(14-18)33(30,31)26-21-11-10-17(23(27)28)15-20(21)25(12-3-2-4-13-25)22(26)16-8-9-16/h5-7,10-11,14-16,22H,2-4,8-9,12-13H2,1H3,(H,27,28).
What are the key properties of 2-cyclopropyl-1-(3-methoxycarbonylphenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid?
2-cyclopropyl-1-(3-methoxycarbonylphenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid has a molecular weight of 469.56 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-(3-methoxycarbonylphenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid is sourced from PubChem (CID 118113067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).