N-(4-methylsulfonylphenyl)-1-(2-phenoxypropanoyl)spiro[2H-indole-3,1'-cyclopentane]-5-carboxamide

C29H30N2O5S — CID 171705816

IUPACN-(4-methylsulfonylphenyl)-1-(2-phenoxypropanoyl)spiro[2H-indole-3,1'-cyclopentane]-5-carboxamide
SMILESCC(Oc1ccccc1)C(=O)N1CC2(CCCC2)c2cc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)ccc21
InChIInChI=1S/C29H30N2O5S/c1-20(36-23-8-4-3-5-9-23)28(33)31-19-29(16-6-7-17-29)25-18-21(10-15-26(25)31)27(32)30-22-11-13-24(14-12-22)37(2,34)35/h3-5,8-15,18,20H,6-7,16-17,19H2,1-2H3,(H,30,32)
InChIKeyUKZVUQPFHRUVRM-UHFFFAOYSA-N
MW518.64 g/mol
LogP4.97
Rot. Bonds6

About N-(4-methylsulfonylphenyl)-1-(2-phenoxypropanoyl)spiro[2H-indole-3,1'-cyclopentane]-5-carboxamide

N-(4-methylsulfonylphenyl)-1-(2-phenoxypropanoyl)spiro[2H-indole-3,1'-cyclopentane]-5-carboxamide (PubChem CID 171705816) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is N-(4-methylsulfonylphenyl)-1-(2-phenoxypropanoyl)spiro[2H-indole-3,1'-cyclopentane]-5-carboxamide.

Molecular Properties

Compound NameN-(4-methylsulfonylphenyl)-1-(2-phenoxypropanoyl)spiro[2H-indole-3,1'-cyclopentane]-5-carboxamide
PubChem CID171705816
Molecular FormulaC29H30N2O5S
Molecular Weight518.64 g/mol
Exact Mass518.19
IUPAC NameN-(4-methylsulfonylphenyl)-1-(2-phenoxypropanoyl)spiro[2H-indole-3,1'-cyclopentane]-5-carboxamide
SMILESCC(Oc1ccccc1)C(=O)N1CC2(CCCC2)c2cc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)ccc21
InChIInChI=1S/C29H30N2O5S/c1-20(36-23-8-4-3-5-9-23)28(33)31-19-29(16-6-7-17-29)25-18-21(10-15-26(25)31)27(32)30-22-11-13-24(14-12-22)37(2,34)35/h3-5,8-15,18,20H,6-7,16-17,19H2,1-2H3,(H,30,32)
InChIKeyUKZVUQPFHRUVRM-UHFFFAOYSA-N
XLogP4.97
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonylphenyl)-1-(2-phenoxypropanoyl)spiro[2H-indole-3,1'-cyclopentane]-5-carboxamide?
The IUPAC name of N-(4-methylsulfonylphenyl)-1-(2-phenoxypropanoyl)spiro[2H-indole-3,1'-cyclopentane]-5-carboxamide (CID 171705816) is N-(4-methylsulfonylphenyl)-1-(2-phenoxypropanoyl)spiro[2H-indole-3,1'-cyclopentane]-5-carboxamide.
What is the SMILES notation for N-(4-methylsulfonylphenyl)-1-(2-phenoxypropanoyl)spiro[2H-indole-3,1'-cyclopentane]-5-carboxamide?
The canonical SMILES for N-(4-methylsulfonylphenyl)-1-(2-phenoxypropanoyl)spiro[2H-indole-3,1'-cyclopentane]-5-carboxamide is CC(Oc1ccccc1)C(=O)N1CC2(CCCC2)c2cc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)ccc21.
What is the InChIKey of N-(4-methylsulfonylphenyl)-1-(2-phenoxypropanoyl)spiro[2H-indole-3,1'-cyclopentane]-5-carboxamide?
The InChIKey is UKZVUQPFHRUVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-20(36-23-8-4-3-5-9-23)28(33)31-19-29(16-6-7-17-29)25-18-21(10-15-26(25)31)27(32)30-22-11-13-24(14-12-22)37(2,34)35/h3-5,8-15,18,20H,6-7,16-17,19H2,1-2H3,(H,30,32).
What are the key properties of N-(4-methylsulfonylphenyl)-1-(2-phenoxypropanoyl)spiro[2H-indole-3,1'-cyclopentane]-5-carboxamide?
N-(4-methylsulfonylphenyl)-1-(2-phenoxypropanoyl)spiro[2H-indole-3,1'-cyclopentane]-5-carboxamide has a molecular weight of 518.64 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonylphenyl)-1-(2-phenoxypropanoyl)spiro[2H-indole-3,1'-cyclopentane]-5-carboxamide is sourced from PubChem (CID 171705816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).