2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-phenylmethoxycarbonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxylic acid

C30H30FN2O6S+ — CID 118167819

IUPAC2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-phenylmethoxycarbonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1(CCNCC1)C(C1CC1)[N+]2(C(=O)OCc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H29FN2O6S/c31-23-9-11-24(12-10-23)40(37,38)33(29(36)39-19-20-4-2-1-3-5-20)26-13-8-22(28(34)35)18-25(26)30(14-16-32-17-15-30)27(33)21-6-7-21/h1-5,8-13,18,21,27,32H,6-7,14-17,19H2/p+1
InChIKeySBBVICTYGHDWLM-UHFFFAOYSA-O
MW565.64 g/mol
LogP4.97
Rot. Bonds6

About 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-phenylmethoxycarbonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxylic acid

2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-phenylmethoxycarbonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxylic acid (PubChem CID 118167819) has the molecular formula C30H30FN2O6S+ and a molecular weight of 565.64 g/mol. Its IUPAC name is 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-phenylmethoxycarbonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-phenylmethoxycarbonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxylic acid
PubChem CID118167819
Molecular FormulaC30H30FN2O6S+
Molecular Weight565.64 g/mol
Exact Mass565.18
IUPAC Name2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-phenylmethoxycarbonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1(CCNCC1)C(C1CC1)[N+]2(C(=O)OCc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H29FN2O6S/c31-23-9-11-24(12-10-23)40(37,38)33(29(36)39-19-20-4-2-1-3-5-20)26-13-8-22(28(34)35)18-25(26)30(14-16-32-17-15-30)27(33)21-6-7-21/h1-5,8-13,18,21,27,32H,6-7,14-17,19H2/p+1
InChIKeySBBVICTYGHDWLM-UHFFFAOYSA-O
XLogP4.97
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.64
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-4-oxobutanoic acid
CID 118167870
N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide
CID 118167735
benzyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2381331
benzyl 4-[2-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate
CID 91386927
benzyl piperidine-4-carboxylate;ethanol
CID 158740080
benzyl 4-(4-phenylphenyl)piperidine-4-carboxylate
CID 52949668
benzyl 4-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]piperidine-1-carboxylate
CID 69264569
benzyl 2-(4-hydroxypiperidin-4-yl)propanoate
CID 135317783
benzyl 3-ethylpyrrolidine-3-carboxylate
CID 63145292
benzyl 6-azaspiro[2.5]octane-2-carboxylate
CID 163299046
(4-fluorophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7557858
4-(2-oxo-2-phenylmethoxyethyl)piperidine-4-carboxylic acid
CID 174550650

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-phenylmethoxycarbonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxylic acid?
The IUPAC name of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-phenylmethoxycarbonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxylic acid (CID 118167819) is 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-phenylmethoxycarbonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-phenylmethoxycarbonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-phenylmethoxycarbonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxylic acid is O=C(O)c1ccc2c(c1)C1(CCNCC1)C(C1CC1)[N+]2(C(=O)OCc1ccccc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-phenylmethoxycarbonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxylic acid?
The InChIKey is SBBVICTYGHDWLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H29FN2O6S/c31-23-9-11-24(12-10-23)40(37,38)33(29(36)39-19-20-4-2-1-3-5-20)26-13-8-22(28(34)35)18-25(26)30(14-16-32-17-15-30)27(33)21-6-7-21/h1-5,8-13,18,21,27,32H,6-7,14-17,19H2/p+1.
What are the key properties of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-phenylmethoxycarbonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxylic acid?
2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-phenylmethoxycarbonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxylic acid has a molecular weight of 565.64 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-phenylmethoxycarbonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxylic acid is sourced from PubChem (CID 118167819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).