[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-phenylmethoxyphenyl)methanone

C27H28N2O2 — CID 11903766

IUPAC[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-phenylmethoxyphenyl)methanone
SMILESCc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C27H28N2O2/c1-19-12-13-24-22(16-19)23-17-28(2)15-14-25(23)29(24)27(30)21-10-6-7-11-26(21)31-18-20-8-4-3-5-9-20/h3-13,16,23,25H,14-15,17-18H2,1-2H3/t23-,25-/m0/s1
InChIKeyWIIBZCBXVJHEFA-ZCYQVOJMSA-N
MW412.53 g/mol
LogP5.02
Rot. Bonds4

About [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-phenylmethoxyphenyl)methanone

[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-phenylmethoxyphenyl)methanone (PubChem CID 11903766) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-phenylmethoxyphenyl)methanone.

Molecular Properties

Compound Name[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-phenylmethoxyphenyl)methanone
PubChem CID11903766
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-phenylmethoxyphenyl)methanone
SMILESCc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C27H28N2O2/c1-19-12-13-24-22(16-19)23-17-28(2)15-14-25(23)29(24)27(30)21-10-6-7-11-26(21)31-18-20-8-4-3-5-9-20/h3-13,16,23,25H,14-15,17-18H2,1-2H3/t23-,25-/m0/s1
InChIKeyWIIBZCBXVJHEFA-ZCYQVOJMSA-N
XLogP5.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-phenylmethoxyphenyl)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
[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-chloro-3-pyridinyl)methanone
CID 2314652
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-phenazin-1-ylmethanone
CID 4232185
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(1,3-diphenylpyrazol-4-yl)methanone
CID 2316359
[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(1,3-diphenylpyrazol-4-yl)methanone
CID 124536090
1-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethanone
CID 101138266
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
CID 546999
[(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
(4aS,9bS)-N-(2-methoxyphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 6599387
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone
CID 4603388
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310

Frequently Asked Questions

What is the IUPAC name of [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-phenylmethoxyphenyl)methanone?
The IUPAC name of [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-phenylmethoxyphenyl)methanone (CID 11903766) is [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-phenylmethoxyphenyl)methanone.
What is the SMILES notation for [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-phenylmethoxyphenyl)methanone?
The canonical SMILES for [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-phenylmethoxyphenyl)methanone is Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1ccccc1OCc1ccccc1.
What is the InChIKey of [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-phenylmethoxyphenyl)methanone?
The InChIKey is WIIBZCBXVJHEFA-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-19-12-13-24-22(16-19)23-17-28(2)15-14-25(23)29(24)27(30)21-10-6-7-11-26(21)31-18-20-8-4-3-5-9-20/h3-13,16,23,25H,14-15,17-18H2,1-2H3/t23-,25-/m0/s1.
What are the key properties of [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-phenylmethoxyphenyl)methanone?
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-phenylmethoxyphenyl)methanone has a molecular weight of 412.53 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-phenylmethoxyphenyl)methanone is sourced from PubChem (CID 11903766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).