1-(4-fluorophenyl)sulfonyl-N-[(3-methyl-2-pyridinyl)methyl]-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide

C29H31FN4O3S — CID 118167589

IUPAC1-(4-fluorophenyl)sulfonyl-N-[(3-methyl-2-pyridinyl)methyl]-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
SMILESC=CCC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ncccc3C)cc2C12CCNCC2
InChIInChI=1S/C29H31FN4O3S/c1-3-5-27-29(13-16-31-17-14-29)24-18-21(28(35)33-19-25-20(2)6-4-15-32-25)7-12-26(24)34(27)38(36,37)23-10-8-22(30)9-11-23/h3-4,6-12,15,18,27,31H,1,5,13-14,16-17,19H2,2H3,(H,33,35)
InChIKeyPCGBWWZMFNJGDO-UHFFFAOYSA-N
MW534.66 g/mol
LogP4.23
Rot. Bonds7

About 1-(4-fluorophenyl)sulfonyl-N-[(3-methyl-2-pyridinyl)methyl]-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide

1-(4-fluorophenyl)sulfonyl-N-[(3-methyl-2-pyridinyl)methyl]-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (PubChem CID 118167589) has the molecular formula C29H31FN4O3S and a molecular weight of 534.66 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[(3-methyl-2-pyridinyl)methyl]-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-N-[(3-methyl-2-pyridinyl)methyl]-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
PubChem CID118167589
Molecular FormulaC29H31FN4O3S
Molecular Weight534.66 g/mol
Exact Mass534.21
IUPAC Name1-(4-fluorophenyl)sulfonyl-N-[(3-methyl-2-pyridinyl)methyl]-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
SMILESC=CCC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ncccc3C)cc2C12CCNCC2
InChIInChI=1S/C29H31FN4O3S/c1-3-5-27-29(13-16-31-17-14-29)24-18-21(28(35)33-19-25-20(2)6-4-15-32-25)7-12-26(24)34(27)38(36,37)23-10-8-22(30)9-11-23/h3-4,6-12,15,18,27,31H,1,5,13-14,16-17,19H2,2H3,(H,33,35)
InChIKeyPCGBWWZMFNJGDO-UHFFFAOYSA-N
XLogP4.23
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 85469632
CID 85469632
CID 114286451
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CID 2477308
CID 2477308
CID 44358923
CID 44358923
CID 44417074
CID 44417074
CID 45111050
CID 45111050
CID 69643651
CID 69643651
CID 71623059
CID 71623059
CID 71666542
CID 71666542
CID 71666685
CID 71666685
CID 71668147
CID 71668147
CID 72705461
CID 72705461

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[(3-methyl-2-pyridinyl)methyl]-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[(3-methyl-2-pyridinyl)methyl]-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (CID 118167589) is 1-(4-fluorophenyl)sulfonyl-N-[(3-methyl-2-pyridinyl)methyl]-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-[(3-methyl-2-pyridinyl)methyl]-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-[(3-methyl-2-pyridinyl)methyl]-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is C=CCC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ncccc3C)cc2C12CCNCC2.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-[(3-methyl-2-pyridinyl)methyl]-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The InChIKey is PCGBWWZMFNJGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3S/c1-3-5-27-29(13-16-31-17-14-29)24-18-21(28(35)33-19-25-20(2)6-4-15-32-25)7-12-26(24)34(27)38(36,37)23-10-8-22(30)9-11-23/h3-4,6-12,15,18,27,31H,1,5,13-14,16-17,19H2,2H3,(H,33,35).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-[(3-methyl-2-pyridinyl)methyl]-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
1-(4-fluorophenyl)sulfonyl-N-[(3-methyl-2-pyridinyl)methyl]-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide has a molecular weight of 534.66 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-N-[(3-methyl-2-pyridinyl)methyl]-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 118167589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).