1-(4-fluorophenyl)sulfinyl-N-[1-[4-(1-hydroxyethenyl)phenyl]ethyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide

C27H25FN2O3S — CID 145094146

IUPAC1-(4-fluorophenyl)sulfinyl-N-[1-[4-(1-hydroxyethenyl)phenyl]ethyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide
SMILESC=C(O)c1ccc(C(C)NC(=O)c2cccc3c2N(S(=O)c2ccc(F)cc2)CC32CC2)cc1
InChIInChI=1S/C27H25FN2O3S/c1-17(19-6-8-20(9-7-19)18(2)31)29-26(32)23-4-3-5-24-25(23)30(16-27(24)14-15-27)34(33)22-12-10-21(28)11-13-22/h3-13,17,31H,2,14-16H2,1H3,(H,29,32)
InChIKeySMKWOCAIJFDYIB-UHFFFAOYSA-N
MW476.57 g/mol
LogP5.42
Rot. Bonds6

About 1-(4-fluorophenyl)sulfinyl-N-[1-[4-(1-hydroxyethenyl)phenyl]ethyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide

1-(4-fluorophenyl)sulfinyl-N-[1-[4-(1-hydroxyethenyl)phenyl]ethyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide (PubChem CID 145094146) has the molecular formula C27H25FN2O3S and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfinyl-N-[1-[4-(1-hydroxyethenyl)phenyl]ethyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfinyl-N-[1-[4-(1-hydroxyethenyl)phenyl]ethyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide
PubChem CID145094146
Molecular FormulaC27H25FN2O3S
Molecular Weight476.57 g/mol
Exact Mass476.16
IUPAC Name1-(4-fluorophenyl)sulfinyl-N-[1-[4-(1-hydroxyethenyl)phenyl]ethyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide
SMILESC=C(O)c1ccc(C(C)NC(=O)c2cccc3c2N(S(=O)c2ccc(F)cc2)CC32CC2)cc1
InChIInChI=1S/C27H25FN2O3S/c1-17(19-6-8-20(9-7-19)18(2)31)29-26(32)23-4-3-5-24-25(23)30(16-27(24)14-15-27)34(33)22-12-10-21(28)11-13-22/h3-13,17,31H,2,14-16H2,1H3,(H,29,32)
InChIKeySMKWOCAIJFDYIB-UHFFFAOYSA-N
XLogP5.42
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-N-[1-[4-(hydroxymethyl)phenyl]ethyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide
CID 145094186
3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-hydrazinylbenzamide
CID 62660456
methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]ethyl]benzoate
CID 121383722
2-bromo-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 4782933
4-chloro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 4780866
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-phenylethyl)benzamide
CID 94019464
2-fluoro-N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]benzamide
CID 55916551
methyl 4-[(1S)-1-(spiro[1,2-dihydroindole-3,1'-cyclopentane]-7-carbonylamino)ethyl]benzoate
CID 121383687
methyl 4-[(1S)-1-[(1-methyl-2,3-dihydroindole-7-carbonyl)amino]ethyl]benzoate
CID 70896834
4-tert-butyl-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 95795806
2-N,6-N-bis[1-(4-fluorophenyl)ethyl]pyridine-2,6-dicarboxamide
CID 46430353
2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 689982

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfinyl-N-[1-[4-(1-hydroxyethenyl)phenyl]ethyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfinyl-N-[1-[4-(1-hydroxyethenyl)phenyl]ethyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide (CID 145094146) is 1-(4-fluorophenyl)sulfinyl-N-[1-[4-(1-hydroxyethenyl)phenyl]ethyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfinyl-N-[1-[4-(1-hydroxyethenyl)phenyl]ethyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfinyl-N-[1-[4-(1-hydroxyethenyl)phenyl]ethyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide is C=C(O)c1ccc(C(C)NC(=O)c2cccc3c2N(S(=O)c2ccc(F)cc2)CC32CC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfinyl-N-[1-[4-(1-hydroxyethenyl)phenyl]ethyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide?
The InChIKey is SMKWOCAIJFDYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3S/c1-17(19-6-8-20(9-7-19)18(2)31)29-26(32)23-4-3-5-24-25(23)30(16-27(24)14-15-27)34(33)22-12-10-21(28)11-13-22/h3-13,17,31H,2,14-16H2,1H3,(H,29,32).
What are the key properties of 1-(4-fluorophenyl)sulfinyl-N-[1-[4-(1-hydroxyethenyl)phenyl]ethyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide?
1-(4-fluorophenyl)sulfinyl-N-[1-[4-(1-hydroxyethenyl)phenyl]ethyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide has a molecular weight of 476.57 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfinyl-N-[1-[4-(1-hydroxyethenyl)phenyl]ethyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide is sourced from PubChem (CID 145094146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).