(4aR)-12-methyl-3,4,4a,5-tetrahydro-2H-indolo[2,1-a]isoquinolin-6-one

C34H34N2O2 — CID 139118617

IUPAC(4aR)-12-methyl-3,4,4a,5-tetrahydro-2H-indolo[2,1-a]isoquinolin-6-one
SMILESCc1c2n(c3ccccc13)C(=O)C[C@H]1CCCC=C21.Cc1c2n(c3ccccc13)C(=O)C[C@H]1CCCC=C21
InChIInChI=1S/2C17H17NO/c2*1-11-13-7-4-5-9-15(13)18-16(19)10-12-6-2-3-8-14(12)17(11)18/h2*4-5,7-9,12H,2-3,6,10H2,1H3/t2*12-/m11/s1
InChIKeyBHPFQMPLNSDBET-FUKRVRFJSA-N
MW502.66 g/mol
LogP8.35
Rot. Bonds

About (4aR)-12-methyl-3,4,4a,5-tetrahydro-2H-indolo[2,1-a]isoquinolin-6-one

(4aR)-12-methyl-3,4,4a,5-tetrahydro-2H-indolo[2,1-a]isoquinolin-6-one (PubChem CID 139118617) has the molecular formula C34H34N2O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is (4aR)-12-methyl-3,4,4a,5-tetrahydro-2H-indolo[2,1-a]isoquinolin-6-one.

Molecular Properties

Compound Name(4aR)-12-methyl-3,4,4a,5-tetrahydro-2H-indolo[2,1-a]isoquinolin-6-one
PubChem CID139118617
Molecular FormulaC34H34N2O2
Molecular Weight502.66 g/mol
Exact Mass502.26
IUPAC Name(4aR)-12-methyl-3,4,4a,5-tetrahydro-2H-indolo[2,1-a]isoquinolin-6-one
SMILESCc1c2n(c3ccccc13)C(=O)C[C@H]1CCCC=C21.Cc1c2n(c3ccccc13)C(=O)C[C@H]1CCCC=C21
InChIInChI=1S/2C17H17NO/c2*1-11-13-7-4-5-9-15(13)18-16(19)10-12-6-2-3-8-14(12)17(11)18/h2*4-5,7-9,12H,2-3,6,10H2,1H3/t2*12-/m11/s1
InChIKeyBHPFQMPLNSDBET-FUKRVRFJSA-N
XLogP8.35
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR)-12-methyl-3,4,4a,5-tetrahydro-2H-indolo[2,1-a]isoquinolin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9,11-dimethylisoindolo[2,3-a]indol-6-one
CID 71504170
2-cyclohexyl-1-phenylquinolin-4-one
CID 59052660
1-benzyl-3a,4,5,6-tetrahydro-3H-indol-2-one
CID 101011674
1-(cyclopenten-1-yl)-4-(difluoromethyl)-3-methylquinolin-2-one
CID 90799339
8-bromo-10-methyl-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one
CID 13376759
11-methyl-6,7,8,9-tetrahydroazepino[1,2-a]indol-10-one
CID 24977612
3-cyclohexyl-1-phenyl-2-propan-2-ylindole
CID 102225652
2-(1,3-dimethylindol-2-yl)-1,3-dimethylindole
CID 12742686
5-methyl-6-phenylcinnolino[2,1-b]phthalazine-8,13-dione
CID 132991044
3-methyl-9-[3-(3-methylcarbazol-9-yl)phenyl]carbazole
CID 59399075
9-(3-cyclopentylphenyl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 168805817
1-(3-bromophenyl)-2,3-dimethylindole
CID 146003926

Frequently Asked Questions

What is the IUPAC name of (4aR)-12-methyl-3,4,4a,5-tetrahydro-2H-indolo[2,1-a]isoquinolin-6-one?
The IUPAC name of (4aR)-12-methyl-3,4,4a,5-tetrahydro-2H-indolo[2,1-a]isoquinolin-6-one (CID 139118617) is (4aR)-12-methyl-3,4,4a,5-tetrahydro-2H-indolo[2,1-a]isoquinolin-6-one.
What is the SMILES notation for (4aR)-12-methyl-3,4,4a,5-tetrahydro-2H-indolo[2,1-a]isoquinolin-6-one?
The canonical SMILES for (4aR)-12-methyl-3,4,4a,5-tetrahydro-2H-indolo[2,1-a]isoquinolin-6-one is Cc1c2n(c3ccccc13)C(=O)C[C@H]1CCCC=C21.Cc1c2n(c3ccccc13)C(=O)C[C@H]1CCCC=C21.
What is the InChIKey of (4aR)-12-methyl-3,4,4a,5-tetrahydro-2H-indolo[2,1-a]isoquinolin-6-one?
The InChIKey is BHPFQMPLNSDBET-FUKRVRFJSA-N. The full InChI is InChI=1S/2C17H17NO/c2*1-11-13-7-4-5-9-15(13)18-16(19)10-12-6-2-3-8-14(12)17(11)18/h2*4-5,7-9,12H,2-3,6,10H2,1H3/t2*12-/m11/s1.
What are the key properties of (4aR)-12-methyl-3,4,4a,5-tetrahydro-2H-indolo[2,1-a]isoquinolin-6-one?
(4aR)-12-methyl-3,4,4a,5-tetrahydro-2H-indolo[2,1-a]isoquinolin-6-one has a molecular weight of 502.66 g/mol, XLogP of 8.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-12-methyl-3,4,4a,5-tetrahydro-2H-indolo[2,1-a]isoquinolin-6-one is sourced from PubChem (CID 139118617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).