N-[(2-cyanophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide

C29H30N4O4S — CID 118167667

IUPACN-[(2-cyanophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ccccc4C#N)cc3C3(CCNCC3)C2C)cc1
InChIInChI=1S/C29H30N4O4S/c1-20-29(13-15-31-16-14-29)26-17-21(28(34)32-19-23-6-4-3-5-22(23)18-30)7-12-27(26)33(20)38(35,36)25-10-8-24(37-2)9-11-25/h3-12,17,20,31H,13-16,19H2,1-2H3,(H,32,34)
InChIKeyQAYVWGUQJNJIDT-UHFFFAOYSA-N
MW530.65 g/mol
LogP3.72
Rot. Bonds6

About N-[(2-cyanophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide

N-[(2-cyanophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (PubChem CID 118167667) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[(2-cyanophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.

Molecular Properties

Compound NameN-[(2-cyanophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
PubChem CID118167667
Molecular FormulaC29H30N4O4S
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC NameN-[(2-cyanophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ccccc4C#N)cc3C3(CCNCC3)C2C)cc1
InChIInChI=1S/C29H30N4O4S/c1-20-29(13-15-31-16-14-29)26-17-21(28(34)32-19-23-6-4-3-5-22(23)18-30)7-12-27(26)33(20)38(35,36)25-10-8-24(37-2)9-11-25/h3-12,17,20,31H,13-16,19H2,1-2H3,(H,32,34)
InChIKeyQAYVWGUQJNJIDT-UHFFFAOYSA-N
XLogP3.72
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-cyanophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The IUPAC name of N-[(2-cyanophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (CID 118167667) is N-[(2-cyanophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.
What is the SMILES notation for N-[(2-cyanophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The canonical SMILES for N-[(2-cyanophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is COc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ccccc4C#N)cc3C3(CCNCC3)C2C)cc1.
What is the InChIKey of N-[(2-cyanophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The InChIKey is QAYVWGUQJNJIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-20-29(13-15-31-16-14-29)26-17-21(28(34)32-19-23-6-4-3-5-22(23)18-30)7-12-27(26)33(20)38(35,36)25-10-8-24(37-2)9-11-25/h3-12,17,20,31H,13-16,19H2,1-2H3,(H,32,34).
What are the key properties of N-[(2-cyanophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
N-[(2-cyanophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyanophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 118167667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).