1-(2,3-difluorophenyl)-N-(3,5-dimethylphenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxamide

C28H25F2N3O — CID 11648220

IUPAC1-(2,3-difluorophenyl)-N-(3,5-dimethylphenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2CC3(CC3)c3c([nH]c4ccccc34)C2c2cccc(F)c2F)c1
InChIInChI=1S/C28H25F2N3O/c1-16-12-17(2)14-18(13-16)31-27(34)33-15-28(10-11-28)23-19-6-3-4-9-22(19)32-25(23)26(33)20-7-5-8-21(29)24(20)30/h3-9,12-14,26,32H,10-11,15H2,1-2H3,(H,31,34)
InChIKeyMWHQHNUKSWWSAQ-UHFFFAOYSA-N
MW457.52 g/mol
LogP6.73
Rot. Bonds2

About 1-(2,3-difluorophenyl)-N-(3,5-dimethylphenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxamide

1-(2,3-difluorophenyl)-N-(3,5-dimethylphenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxamide (PubChem CID 11648220) has the molecular formula C28H25F2N3O and a molecular weight of 457.52 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-N-(3,5-dimethylphenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxamide.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-N-(3,5-dimethylphenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxamide
PubChem CID11648220
Molecular FormulaC28H25F2N3O
Molecular Weight457.52 g/mol
Exact Mass457.20
IUPAC Name1-(2,3-difluorophenyl)-N-(3,5-dimethylphenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2CC3(CC3)c3c([nH]c4ccccc34)C2c2cccc(F)c2F)c1
InChIInChI=1S/C28H25F2N3O/c1-16-12-17(2)14-18(13-16)31-27(34)33-15-28(10-11-28)23-19-6-3-4-9-22(19)32-25(23)26(33)20-7-5-8-21(29)24(20)30/h3-9,12-14,26,32H,10-11,15H2,1-2H3,(H,31,34)
InChIKeyMWHQHNUKSWWSAQ-UHFFFAOYSA-N
XLogP6.73
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.52
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-N-(3,5-dimethylphenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxamide?
The IUPAC name of 1-(2,3-difluorophenyl)-N-(3,5-dimethylphenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxamide (CID 11648220) is 1-(2,3-difluorophenyl)-N-(3,5-dimethylphenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxamide.
What is the SMILES notation for 1-(2,3-difluorophenyl)-N-(3,5-dimethylphenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxamide?
The canonical SMILES for 1-(2,3-difluorophenyl)-N-(3,5-dimethylphenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxamide is Cc1cc(C)cc(NC(=O)N2CC3(CC3)c3c([nH]c4ccccc34)C2c2cccc(F)c2F)c1.
What is the InChIKey of 1-(2,3-difluorophenyl)-N-(3,5-dimethylphenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxamide?
The InChIKey is MWHQHNUKSWWSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O/c1-16-12-17(2)14-18(13-16)31-27(34)33-15-28(10-11-28)23-19-6-3-4-9-22(19)32-25(23)26(33)20-7-5-8-21(29)24(20)30/h3-9,12-14,26,32H,10-11,15H2,1-2H3,(H,31,34).
What are the key properties of 1-(2,3-difluorophenyl)-N-(3,5-dimethylphenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxamide?
1-(2,3-difluorophenyl)-N-(3,5-dimethylphenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxamide has a molecular weight of 457.52 g/mol, XLogP of 6.73, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-N-(3,5-dimethylphenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxamide is sourced from PubChem (CID 11648220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).