1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-pyridin-3-ylsulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide

C28H29ClN4O4S — CID 118178983

IUPAC1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-pyridin-3-ylsulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
SMILESCC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(S(=O)(=O)c1cccnc1)C2C
InChIInChI=1S/C28H29ClN4O4S/c1-19-28(11-14-32(15-12-28)20(2)34)24-16-21(27(35)31-17-22-6-3-4-8-25(22)29)9-10-26(24)33(19)38(36,37)23-7-5-13-30-18-23/h3-10,13,16,18-19H,11-12,14-15,17H2,1-2H3,(H,31,35)
InChIKeyADIMLYDNRFSNCC-UHFFFAOYSA-N
MW553.08 g/mol
LogP4.14
Rot. Bonds5

About 1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-pyridin-3-ylsulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide

1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-pyridin-3-ylsulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (PubChem CID 118178983) has the molecular formula C28H29ClN4O4S and a molecular weight of 553.08 g/mol. Its IUPAC name is 1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-pyridin-3-ylsulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.

Molecular Properties

Compound Name1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-pyridin-3-ylsulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
PubChem CID118178983
Molecular FormulaC28H29ClN4O4S
Molecular Weight553.08 g/mol
Exact Mass552.16
IUPAC Name1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-pyridin-3-ylsulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
SMILESCC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(S(=O)(=O)c1cccnc1)C2C
InChIInChI=1S/C28H29ClN4O4S/c1-19-28(11-14-32(15-12-28)20(2)34)24-16-21(27(35)31-17-22-6-3-4-8-25(22)29)9-10-26(24)33(19)38(36,37)23-7-5-13-30-18-23/h3-10,13,16,18-19H,11-12,14-15,17H2,1-2H3,(H,31,35)
InChIKeyADIMLYDNRFSNCC-UHFFFAOYSA-N
XLogP4.14
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.08
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Bay-784
CID 85469632
N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71623059
N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71666542
N-[[5-chloro-3-(trifluoromethyl)pyridin-2-yl]methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 86275342
N-((3-chloro-5-(trifluoromethyl)pyridin-2-yl)methyl)-2-cyclopropyl-1-((4-fluorophenyl)sulfonyl)-2',3',5',6'-tetrahydrospiro[indoline-3,4'-thiopyran]-5-carboxamide 1',1'-dioxide
CID 86275345
1-(4-chlorophenyl)sulfonyl-N-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]-2-cyclopropyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 86275573
1'-acetyl-N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 162665107
4-{[(4-chlorophenyl)sulfonyl](methyl)amino}-N-(pyridin-3-ylmethyl)benzamide
CID 2966873
(2R)-N-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 118877194
4-{[(4-chlorophenyl)sulfonyl](methyl)amino}-N-(pyridin-4-ylmethyl)benzamide
CID 2228524
2-Chloro-N-{[1-(pyridine-4-carbonyl)-2,3-dihydro-1H-indol-5-YL]methyl}benzamide
CID 16033295
2-chloro-N-(4-{[2-(pyridin-3-yl)piperidin-1-yl]sulfonyl}phenyl)benzamide
CID 5182055

Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-pyridin-3-ylsulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The IUPAC name of 1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-pyridin-3-ylsulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (CID 118178983) is 1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-pyridin-3-ylsulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.
What is the SMILES notation for 1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-pyridin-3-ylsulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The canonical SMILES for 1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-pyridin-3-ylsulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(S(=O)(=O)c1cccnc1)C2C.
What is the InChIKey of 1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-pyridin-3-ylsulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The InChIKey is ADIMLYDNRFSNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4S/c1-19-28(11-14-32(15-12-28)20(2)34)24-16-21(27(35)31-17-22-6-3-4-8-25(22)29)9-10-26(24)33(19)38(36,37)23-7-5-13-30-18-23/h3-10,13,16,18-19H,11-12,14-15,17H2,1-2H3,(H,31,35).
What are the key properties of 1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-pyridin-3-ylsulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-pyridin-3-ylsulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide has a molecular weight of 553.08 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-pyridin-3-ylsulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 118178983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).