5-(4-amino-2-ethylphenyl)-N-[(4-sulfamoylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

C28H32N4O3S — CID 134549217

IUPAC5-(4-amino-2-ethylphenyl)-N-[(4-sulfamoylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCCc1cc(N)ccc1-c1ccc2c(c1)C1(CCCC1)CN2C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C28H32N4O3S/c1-2-20-15-22(29)8-11-24(20)21-7-12-26-25(16-21)28(13-3-4-14-28)18-32(26)27(33)31-17-19-5-9-23(10-6-19)36(30,34)35/h5-12,15-16H,2-4,13-14,17-18,29H2,1H3,(H,31,33)(H2,30,34,35)
InChIKeyOCPJBHVPFMRLOI-UHFFFAOYSA-N
MW504.66 g/mol
LogP4.69
Rot. Bonds5

About 5-(4-amino-2-ethylphenyl)-N-[(4-sulfamoylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

5-(4-amino-2-ethylphenyl)-N-[(4-sulfamoylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (PubChem CID 134549217) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 5-(4-amino-2-ethylphenyl)-N-[(4-sulfamoylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

Compound Name5-(4-amino-2-ethylphenyl)-N-[(4-sulfamoylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
PubChem CID134549217
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC Name5-(4-amino-2-ethylphenyl)-N-[(4-sulfamoylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCCc1cc(N)ccc1-c1ccc2c(c1)C1(CCCC1)CN2C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C28H32N4O3S/c1-2-20-15-22(29)8-11-24(20)21-7-12-26-25(16-21)28(13-3-4-14-28)18-32(26)27(33)31-17-19-5-9-23(10-6-19)36(30,34)35/h5-12,15-16H,2-4,13-14,17-18,29H2,1H3,(H,31,33)(H2,30,34,35)
InChIKeyOCPJBHVPFMRLOI-UHFFFAOYSA-N
XLogP4.69
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-2-ethylphenyl)-N-[(4-sulfamoylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The IUPAC name of 5-(4-amino-2-ethylphenyl)-N-[(4-sulfamoylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (CID 134549217) is 5-(4-amino-2-ethylphenyl)-N-[(4-sulfamoylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.
What is the SMILES notation for 5-(4-amino-2-ethylphenyl)-N-[(4-sulfamoylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The canonical SMILES for 5-(4-amino-2-ethylphenyl)-N-[(4-sulfamoylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is CCc1cc(N)ccc1-c1ccc2c(c1)C1(CCCC1)CN2C(=O)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 5-(4-amino-2-ethylphenyl)-N-[(4-sulfamoylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The InChIKey is OCPJBHVPFMRLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-2-20-15-22(29)8-11-24(20)21-7-12-26-25(16-21)28(13-3-4-14-28)18-32(26)27(33)31-17-19-5-9-23(10-6-19)36(30,34)35/h5-12,15-16H,2-4,13-14,17-18,29H2,1H3,(H,31,33)(H2,30,34,35).
What are the key properties of 5-(4-amino-2-ethylphenyl)-N-[(4-sulfamoylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
5-(4-amino-2-ethylphenyl)-N-[(4-sulfamoylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 504.66 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-2-ethylphenyl)-N-[(4-sulfamoylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 134549217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).