1'-[(4-cyanophenyl)methyl]-5-methoxy-N-(4-methylphenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1-carboxamide

C29H30N4O4S — CID 25037305

IUPAC1'-[(4-cyanophenyl)methyl]-5-methoxy-N-(4-methylphenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1-carboxamide
SMILESCOc1ccc2c(c1)C1(CCN(Cc3ccc(C#N)cc3)CC1)CN2C(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H30N4O4S/c1-21-3-10-25(11-4-21)38(35,36)31-28(34)33-20-29(26-17-24(37-2)9-12-27(26)33)13-15-32(16-14-29)19-23-7-5-22(18-30)6-8-23/h3-12,17H,13-16,19-20H2,1-2H3,(H,31,34)
InChIKeyMMHRWNZPNLEIRU-UHFFFAOYSA-N
MW530.65 g/mol
LogP4.33
Rot. Bonds5

About 1'-[(4-cyanophenyl)methyl]-5-methoxy-N-(4-methylphenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1-carboxamide

1'-[(4-cyanophenyl)methyl]-5-methoxy-N-(4-methylphenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1-carboxamide (PubChem CID 25037305) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is 1'-[(4-cyanophenyl)methyl]-5-methoxy-N-(4-methylphenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1-carboxamide.

Molecular Properties

Compound Name1'-[(4-cyanophenyl)methyl]-5-methoxy-N-(4-methylphenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1-carboxamide
PubChem CID25037305
Molecular FormulaC29H30N4O4S
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC Name1'-[(4-cyanophenyl)methyl]-5-methoxy-N-(4-methylphenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1-carboxamide
SMILESCOc1ccc2c(c1)C1(CCN(Cc3ccc(C#N)cc3)CC1)CN2C(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H30N4O4S/c1-21-3-10-25(11-4-21)38(35,36)31-28(34)33-20-29(26-17-24(37-2)9-12-27(26)33)13-15-32(16-14-29)19-23-7-5-22(18-30)6-8-23/h3-12,17H,13-16,19-20H2,1-2H3,(H,31,34)
InChIKeyMMHRWNZPNLEIRU-UHFFFAOYSA-N
XLogP4.33
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[(4-cyanophenyl)methyl]-5-methoxy-N-(4-methylphenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1-carboxamide?
The IUPAC name of 1'-[(4-cyanophenyl)methyl]-5-methoxy-N-(4-methylphenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1-carboxamide (CID 25037305) is 1'-[(4-cyanophenyl)methyl]-5-methoxy-N-(4-methylphenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1-carboxamide.
What is the SMILES notation for 1'-[(4-cyanophenyl)methyl]-5-methoxy-N-(4-methylphenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1-carboxamide?
The canonical SMILES for 1'-[(4-cyanophenyl)methyl]-5-methoxy-N-(4-methylphenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1-carboxamide is COc1ccc2c(c1)C1(CCN(Cc3ccc(C#N)cc3)CC1)CN2C(=O)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1'-[(4-cyanophenyl)methyl]-5-methoxy-N-(4-methylphenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1-carboxamide?
The InChIKey is MMHRWNZPNLEIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-21-3-10-25(11-4-21)38(35,36)31-28(34)33-20-29(26-17-24(37-2)9-12-27(26)33)13-15-32(16-14-29)19-23-7-5-22(18-30)6-8-23/h3-12,17H,13-16,19-20H2,1-2H3,(H,31,34).
What are the key properties of 1'-[(4-cyanophenyl)methyl]-5-methoxy-N-(4-methylphenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1-carboxamide?
1'-[(4-cyanophenyl)methyl]-5-methoxy-N-(4-methylphenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-cyanophenyl)methyl]-5-methoxy-N-(4-methylphenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 25037305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).