[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(3,4,5-trimethoxyphenyl)methanone

C23H28N2O4 — CID 1114061

IUPAC[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@H]32)cc(OC)c1OC
InChIInChI=1S/C23H28N2O4/c1-14-6-7-18-16(10-14)17-13-24(2)9-8-19(17)25(18)23(26)15-11-20(27-3)22(29-5)21(12-15)28-4/h6-7,10-12,17,19H,8-9,13H2,1-5H3/t17-,19-/m1/s1
InChIKeyRZQFFVUCOQHHBQ-IEBWSBKVSA-N
MW396.49 g/mol
LogP3.47
Rot. Bonds4

About [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(3,4,5-trimethoxyphenyl)methanone

[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 1114061) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID1114061
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@H]32)cc(OC)c1OC
InChIInChI=1S/C23H28N2O4/c1-14-6-7-18-16(10-14)17-13-24(2)9-8-19(17)25(18)23(26)15-11-20(27-3)22(29-5)21(12-15)28-4/h6-7,10-12,17,19H,8-9,13H2,1-5H3/t17-,19-/m1/s1
InChIKeyRZQFFVUCOQHHBQ-IEBWSBKVSA-N
XLogP3.47
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(3,4,5-trimethoxyphenyl)methanone with MolForge

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Related Compounds

(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-methoxy-4-methylphenyl)methanone
CID 171735375
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-phenylmethanone
CID 3428256
methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate
CID 933122
[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(4-tert-butylphenyl)methanone
CID 25367559
1-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethanone
CID 101138266
[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 8762640
(4aS,9bS)-N-(2-methoxyphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 6599387
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310
3-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 4069356
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 97204297
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-fluorophenyl)methanone
CID 3248954
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2,2-trifluoroethanone
CID 3422226

Frequently Asked Questions

What is the IUPAC name of [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 1114061) is [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@H]32)cc(OC)c1OC.
What is the InChIKey of [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is RZQFFVUCOQHHBQ-IEBWSBKVSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-14-6-7-18-16(10-14)17-13-24(2)9-8-19(17)25(18)23(26)15-11-20(27-3)22(29-5)21(12-15)28-4/h6-7,10-12,17,19H,8-9,13H2,1-5H3/t17-,19-/m1/s1.
What are the key properties of [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 396.49 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 1114061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).