N-[(4-aminosulfanylphenyl)methyl]-5-(2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

C27H29N3OS — CID 134549096

IUPACN-[(4-aminosulfanylphenyl)methyl]-5-(2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCc1ccccc1-c1ccc2c(c1)C1(CCCC1)CN2C(=O)NCc1ccc(SN)cc1
InChIInChI=1S/C27H29N3OS/c1-19-6-2-3-7-23(19)21-10-13-25-24(16-21)27(14-4-5-15-27)18-30(25)26(31)29-17-20-8-11-22(32-28)12-9-20/h2-3,6-13,16H,4-5,14-15,17-18,28H2,1H3,(H,29,31)
InChIKeyYBMONHVLMKEQMH-UHFFFAOYSA-N
MW443.62 g/mol
LogP6.17
Rot. Bonds4

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

N-[(4-aminosulfanylphenyl)methyl]-5-(2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (PubChem CID 134549096) has the molecular formula C27H29N3OS and a molecular weight of 443.62 g/mol. Its IUPAC name is N-[(4-aminosulfanylphenyl)methyl]-5-(2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

Compound NameN-[(4-aminosulfanylphenyl)methyl]-5-(2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
PubChem CID134549096
Molecular FormulaC27H29N3OS
Molecular Weight443.62 g/mol
Exact Mass443.20
IUPAC NameN-[(4-aminosulfanylphenyl)methyl]-5-(2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCc1ccccc1-c1ccc2c(c1)C1(CCCC1)CN2C(=O)NCc1ccc(SN)cc1
InChIInChI=1S/C27H29N3OS/c1-19-6-2-3-7-23(19)21-10-13-25-24(16-21)27(14-4-5-15-27)18-30(25)26(31)29-17-20-8-11-22(32-28)12-9-20/h2-3,6-13,16H,4-5,14-15,17-18,28H2,1H3,(H,29,31)
InChIKeyYBMONHVLMKEQMH-UHFFFAOYSA-N
XLogP6.17
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.62
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminosulfanylphenyl)methyl]-5-(2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The IUPAC name of N-[(4-aminosulfanylphenyl)methyl]-5-(2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (CID 134549096) is N-[(4-aminosulfanylphenyl)methyl]-5-(2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.
What is the SMILES notation for N-[(4-aminosulfanylphenyl)methyl]-5-(2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The canonical SMILES for N-[(4-aminosulfanylphenyl)methyl]-5-(2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is Cc1ccccc1-c1ccc2c(c1)C1(CCCC1)CN2C(=O)NCc1ccc(SN)cc1.
What is the InChIKey of N-[(4-aminosulfanylphenyl)methyl]-5-(2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The InChIKey is YBMONHVLMKEQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3OS/c1-19-6-2-3-7-23(19)21-10-13-25-24(16-21)27(14-4-5-15-27)18-30(25)26(31)29-17-20-8-11-22(32-28)12-9-20/h2-3,6-13,16H,4-5,14-15,17-18,28H2,1H3,(H,29,31).
What are the key properties of N-[(4-aminosulfanylphenyl)methyl]-5-(2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
N-[(4-aminosulfanylphenyl)methyl]-5-(2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 443.62 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminosulfanylphenyl)methyl]-5-(2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 134549096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).