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

C27H30ClN5O4S — CID 118178987

IUPAC1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
SMILESCC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(S(=O)(=O)c1cnn(C)c1)C2C
InChIInChI=1S/C27H30ClN5O4S/c1-18-27(10-12-32(13-11-27)19(2)34)23-14-20(26(35)29-15-21-6-4-5-7-24(21)28)8-9-25(23)33(18)38(36,37)22-16-30-31(3)17-22/h4-9,14,16-18H,10-13,15H2,1-3H3,(H,29,35)
InChIKeyBEFYNQIQWLRVAQ-UHFFFAOYSA-N
MW556.09 g/mol
LogP3.48
Rot. Bonds5

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

1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (PubChem CID 118178987) has the molecular formula C27H30ClN5O4S and a molecular weight of 556.09 g/mol. Its IUPAC name is 1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.

Molecular Properties

Compound Name1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
PubChem CID118178987
Molecular FormulaC27H30ClN5O4S
Molecular Weight556.09 g/mol
Exact Mass555.17
IUPAC Name1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
SMILESCC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(S(=O)(=O)c1cnn(C)c1)C2C
InChIInChI=1S/C27H30ClN5O4S/c1-18-27(10-12-32(13-11-27)19(2)34)23-14-20(26(35)29-15-21-6-4-5-7-24(21)28)8-9-25(23)33(18)38(36,37)22-16-30-31(3)17-22/h4-9,14,16-18H,10-13,15H2,1-3H3,(H,29,35)
InChIKeyBEFYNQIQWLRVAQ-UHFFFAOYSA-N
XLogP3.48
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.09
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-pyridin-3-ylsulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118178983
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(1-methylpyrazol-3-yl)sulfonylbenzamide
CID 145968700
4-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide
CID 155536900
4-chloro-N-[1-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide
CID 155549078
N-{[1-(4-chlorobenzoyl)-2,3-dihydro-1H-indol-5-yl]methyl}-1-(difluoromethyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 53009042
N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-methylpyrazol-3-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118167726
N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1'-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 144865025
N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide
CID 118167927
N-[(4-chlorophenyl)methyl]-1-methyl-N-[4-(piperidine-1-carbonyl)phenyl]pyrazole-3-sulfonamide
CID 46181923
N-[(4-chlorophenyl)methyl]-N-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-7-yl)-1-methylpyrazole-3-sulfonamide
CID 49834353
N-[(4-chlorophenyl)methyl]-N-(2-ethyl-1-oxo-3H-isoindol-5-yl)-1-methylpyrazole-3-sulfonamide
CID 49834526
4-[2-[(4-chlorophenyl)methylcarbamoyl]-2,3-dihydro-1H-indol-5-yl]-1-methylpyrazole-3-sulfonic acid
CID 87416468

Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The IUPAC name of 1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (CID 118178987) is 1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.
What is the SMILES notation for 1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The canonical SMILES for 1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(S(=O)(=O)c1cnn(C)c1)C2C.
What is the InChIKey of 1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The InChIKey is BEFYNQIQWLRVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O4S/c1-18-27(10-12-32(13-11-27)19(2)34)23-14-20(26(35)29-15-21-6-4-5-7-24(21)28)8-9-25(23)33(18)38(36,37)22-16-30-31(3)17-22/h4-9,14,16-18H,10-13,15H2,1-3H3,(H,29,35).
What are the key properties of 1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide has a molecular weight of 556.09 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 118178987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).