(4aS,5aS)-3-benzyl-5a-methyl-2-pyridin-4-yl-1,4a,5,6-tetrahydrocyclopropa[f]indol-4-one

C22H20N2O — CID 159804901

IUPAC(4aS,5aS)-3-benzyl-5a-methyl-2-pyridin-4-yl-1,4a,5,6-tetrahydrocyclopropa[f]indol-4-one
SMILESC[C@]12Cc3[nH]c(-c4ccncc4)c(Cc4ccccc4)c3C(=O)[C@H]1C2
InChIInChI=1S/C22H20N2O/c1-22-12-17(22)21(25)19-16(11-14-5-3-2-4-6-14)20(24-18(19)13-22)15-7-9-23-10-8-15/h2-10,17,24H,11-13H2,1H3/t17-,22+/m1/s1
InChIKeyGFBFUCXLVQHSPX-VGSWGCGISA-N
MW328.41 g/mol
LogP4.43
Rot. Bonds3

About (4aS,5aS)-3-benzyl-5a-methyl-2-pyridin-4-yl-1,4a,5,6-tetrahydrocyclopropa[f]indol-4-one

(4aS,5aS)-3-benzyl-5a-methyl-2-pyridin-4-yl-1,4a,5,6-tetrahydrocyclopropa[f]indol-4-one (PubChem CID 159804901) has the molecular formula C22H20N2O and a molecular weight of 328.41 g/mol. Its IUPAC name is (4aS,5aS)-3-benzyl-5a-methyl-2-pyridin-4-yl-1,4a,5,6-tetrahydrocyclopropa[f]indol-4-one.

Molecular Properties

Compound Name(4aS,5aS)-3-benzyl-5a-methyl-2-pyridin-4-yl-1,4a,5,6-tetrahydrocyclopropa[f]indol-4-one
PubChem CID159804901
Molecular FormulaC22H20N2O
Molecular Weight328.41 g/mol
Exact Mass328.16
IUPAC Name(4aS,5aS)-3-benzyl-5a-methyl-2-pyridin-4-yl-1,4a,5,6-tetrahydrocyclopropa[f]indol-4-one
SMILESC[C@]12Cc3[nH]c(-c4ccncc4)c(Cc4ccccc4)c3C(=O)[C@H]1C2
InChIInChI=1S/C22H20N2O/c1-22-12-17(22)21(25)19-16(11-14-5-3-2-4-6-14)20(24-18(19)13-22)15-7-9-23-10-8-15/h2-10,17,24H,11-13H2,1H3/t17-,22+/m1/s1
InChIKeyGFBFUCXLVQHSPX-VGSWGCGISA-N
XLogP4.43
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,5aS)-3-benzyl-5a-methyl-2-pyridin-4-yl-1,4a,5,6-tetrahydrocyclopropa[f]indol-4-one with MolForge

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Related Compounds

3-[(4-benzylphenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 149190220
3-benzyl-6-methyl-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
CID 158297042
3-[(3,5-dichlorophenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 147292718
3-benzyl-6-(ethylsulfonylmethyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
CID 162176722
3-benzyl-6-butanoyl-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
CID 159523264
2-(2-amino-4-pyridinyl)-3-benzyl-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
CID 159242491
3-benzyl-4-oxo-N,N-di(propan-2-yl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxamide
CID 152782851
6,6-dimethyl-3-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 161421967
3-benzyl-6-(4-methyl-3-oxopentyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
CID 160885842
3-benzyl-6-(2-hydroxyethylsulfonyl)-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
CID 159544305
3-(3-benzylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 118613477
2-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)methyl]benzamide
CID 148941645

Frequently Asked Questions

What is the IUPAC name of (4aS,5aS)-3-benzyl-5a-methyl-2-pyridin-4-yl-1,4a,5,6-tetrahydrocyclopropa[f]indol-4-one?
The IUPAC name of (4aS,5aS)-3-benzyl-5a-methyl-2-pyridin-4-yl-1,4a,5,6-tetrahydrocyclopropa[f]indol-4-one (CID 159804901) is (4aS,5aS)-3-benzyl-5a-methyl-2-pyridin-4-yl-1,4a,5,6-tetrahydrocyclopropa[f]indol-4-one.
What is the SMILES notation for (4aS,5aS)-3-benzyl-5a-methyl-2-pyridin-4-yl-1,4a,5,6-tetrahydrocyclopropa[f]indol-4-one?
The canonical SMILES for (4aS,5aS)-3-benzyl-5a-methyl-2-pyridin-4-yl-1,4a,5,6-tetrahydrocyclopropa[f]indol-4-one is C[C@]12Cc3[nH]c(-c4ccncc4)c(Cc4ccccc4)c3C(=O)[C@H]1C2.
What is the InChIKey of (4aS,5aS)-3-benzyl-5a-methyl-2-pyridin-4-yl-1,4a,5,6-tetrahydrocyclopropa[f]indol-4-one?
The InChIKey is GFBFUCXLVQHSPX-VGSWGCGISA-N. The full InChI is InChI=1S/C22H20N2O/c1-22-12-17(22)21(25)19-16(11-14-5-3-2-4-6-14)20(24-18(19)13-22)15-7-9-23-10-8-15/h2-10,17,24H,11-13H2,1H3/t17-,22+/m1/s1.
What are the key properties of (4aS,5aS)-3-benzyl-5a-methyl-2-pyridin-4-yl-1,4a,5,6-tetrahydrocyclopropa[f]indol-4-one?
(4aS,5aS)-3-benzyl-5a-methyl-2-pyridin-4-yl-1,4a,5,6-tetrahydrocyclopropa[f]indol-4-one has a molecular weight of 328.41 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aS)-3-benzyl-5a-methyl-2-pyridin-4-yl-1,4a,5,6-tetrahydrocyclopropa[f]indol-4-one is sourced from PubChem (CID 159804901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).