ethyl 4-fluoro-2-[1-[(4-sulfanylphenyl)methylcarbamoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]benzoate

C29H29FN2O3S — CID 134549311

IUPACethyl 4-fluoro-2-[1-[(4-sulfanylphenyl)methylcarbamoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]benzoate
SMILESCCOC(=O)c1ccc(F)cc1-c1ccc2c(c1)C1(CCCC1)CN2C(=O)NCc1ccc(S)cc1
InChIInChI=1S/C29H29FN2O3S/c1-2-35-27(33)23-11-8-21(30)16-24(23)20-7-12-26-25(15-20)29(13-3-4-14-29)18-32(26)28(34)31-17-19-5-9-22(36)10-6-19/h5-12,15-16,36H,2-4,13-14,17-18H2,1H3,(H,31,34)
InChIKeyIJKXFFWGYNIQJG-UHFFFAOYSA-N
MW504.63 g/mol
LogP6.50
Rot. Bonds5

About ethyl 4-fluoro-2-[1-[(4-sulfanylphenyl)methylcarbamoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]benzoate

ethyl 4-fluoro-2-[1-[(4-sulfanylphenyl)methylcarbamoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]benzoate (PubChem CID 134549311) has the molecular formula C29H29FN2O3S and a molecular weight of 504.63 g/mol. Its IUPAC name is ethyl 4-fluoro-2-[1-[(4-sulfanylphenyl)methylcarbamoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-fluoro-2-[1-[(4-sulfanylphenyl)methylcarbamoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]benzoate
PubChem CID134549311
Molecular FormulaC29H29FN2O3S
Molecular Weight504.63 g/mol
Exact Mass504.19
IUPAC Nameethyl 4-fluoro-2-[1-[(4-sulfanylphenyl)methylcarbamoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]benzoate
SMILESCCOC(=O)c1ccc(F)cc1-c1ccc2c(c1)C1(CCCC1)CN2C(=O)NCc1ccc(S)cc1
InChIInChI=1S/C29H29FN2O3S/c1-2-35-27(33)23-11-8-21(30)16-24(23)20-7-12-26-25(15-20)29(13-3-4-14-29)18-32(26)28(34)31-17-19-5-9-22(36)10-6-19/h5-12,15-16,36H,2-4,13-14,17-18H2,1H3,(H,31,34)
InChIKeyIJKXFFWGYNIQJG-UHFFFAOYSA-N
XLogP6.50
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-2-[1-[(4-sulfanylphenyl)methylcarbamoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]benzoate?
The IUPAC name of ethyl 4-fluoro-2-[1-[(4-sulfanylphenyl)methylcarbamoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]benzoate (CID 134549311) is ethyl 4-fluoro-2-[1-[(4-sulfanylphenyl)methylcarbamoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]benzoate.
What is the SMILES notation for ethyl 4-fluoro-2-[1-[(4-sulfanylphenyl)methylcarbamoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]benzoate?
The canonical SMILES for ethyl 4-fluoro-2-[1-[(4-sulfanylphenyl)methylcarbamoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]benzoate is CCOC(=O)c1ccc(F)cc1-c1ccc2c(c1)C1(CCCC1)CN2C(=O)NCc1ccc(S)cc1.
What is the InChIKey of ethyl 4-fluoro-2-[1-[(4-sulfanylphenyl)methylcarbamoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]benzoate?
The InChIKey is IJKXFFWGYNIQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O3S/c1-2-35-27(33)23-11-8-21(30)16-24(23)20-7-12-26-25(15-20)29(13-3-4-14-29)18-32(26)28(34)31-17-19-5-9-22(36)10-6-19/h5-12,15-16,36H,2-4,13-14,17-18H2,1H3,(H,31,34).
What are the key properties of ethyl 4-fluoro-2-[1-[(4-sulfanylphenyl)methylcarbamoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]benzoate?
ethyl 4-fluoro-2-[1-[(4-sulfanylphenyl)methylcarbamoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]benzoate has a molecular weight of 504.63 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-2-[1-[(4-sulfanylphenyl)methylcarbamoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]benzoate is sourced from PubChem (CID 134549311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).