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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Related Compounds

3-[[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid
CID 71667545
methyl 3-[[2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoate
CID 71666390
methyl 3-[2-cyclopropyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonylbenzoate
CID 118113072
3-[[2-cyclopropyl-4'-hydroxy-1-(3-methoxyphenyl)sulfonyl-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carbonyl]amino]-2-methylbenzoic acid
CID 118113379
3-[1'-acetyl-5-(cyclohexanecarbonylamino)-2-cyclopropylspiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzamide
CID 118167702
2-cyclopropyl-N-[(3-fluoro-2-pyridinyl)methyl]-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71667681
1-[3-[1-(azetidin-1-yl)ethenyl]phenyl]sulfonyl-2-cyclopropyl-4'-hydroxy-N-(1,2-oxazol-3-yl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
CID 118134901
2-cyclopropyl-4'-hydroxy-1-(3-methoxyphenyl)sulfonyl-N-(1,3-oxazol-2-yl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
CID 118113021
2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71666392
2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 142721553
methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate
CID 47034018
methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate
CID 7924246

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).