(1S)-6-methoxy-1-[(1R,6S)-3,4,6-trimethylcyclohex-3-en-1-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C21H28N2O — CID 904685

IUPAC(1S)-6-methoxy-1-[(1R,6S)-3,4,6-trimethylcyclohex-3-en-1-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc2[nH]c3c(c2c1)CCN[C@H]3[C@@H]1CC(C)=C(C)C[C@@H]1C
InChIInChI=1S/C21H28N2O/c1-12-9-14(3)17(10-13(12)2)20-21-16(7-8-22-20)18-11-15(24-4)5-6-19(18)23-21/h5-6,11,14,17,20,22-23H,7-10H2,1-4H3/t14-,17+,20-/m0/s1
InChIKeyNNRHSNHZPUZQPQ-NQYLQCIDSA-N
MW324.47 g/mol
LogP4.75
Rot. Bonds2

About (1S)-6-methoxy-1-[(1R,6S)-3,4,6-trimethylcyclohex-3-en-1-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(1S)-6-methoxy-1-[(1R,6S)-3,4,6-trimethylcyclohex-3-en-1-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 904685) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is (1S)-6-methoxy-1-[(1R,6S)-3,4,6-trimethylcyclohex-3-en-1-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S)-6-methoxy-1-[(1R,6S)-3,4,6-trimethylcyclohex-3-en-1-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID904685
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name(1S)-6-methoxy-1-[(1R,6S)-3,4,6-trimethylcyclohex-3-en-1-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc2[nH]c3c(c2c1)CCN[C@H]3[C@@H]1CC(C)=C(C)C[C@@H]1C
InChIInChI=1S/C21H28N2O/c1-12-9-14(3)17(10-13(12)2)20-21-16(7-8-22-20)18-11-15(24-4)5-6-19(18)23-21/h5-6,11,14,17,20,22-23H,7-10H2,1-4H3/t14-,17+,20-/m0/s1
InChIKeyNNRHSNHZPUZQPQ-NQYLQCIDSA-N
XLogP4.75
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S)-6-methoxy-1-[(1R,6S)-3,4,6-trimethylcyclohex-3-en-1-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

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Launch Full Analysis

Related Compounds

6-methoxy-1-(4-methylcyclohex-3-en-1-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole chloride
CID 53350754
6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337812
6-methoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3481169
(1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7048356
1-(2-chloro-4-methoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3986399
1-(2-iodophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5129142
acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993556
2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid
CID 7038452
6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1,3-dimethylpyrimidine-2,4-dione
CID 53450972
1-(2,5-dibromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4260691
1-(2,4-dichlorophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4596586
6-methoxy-1-quinolin-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4021262

Frequently Asked Questions

What is the IUPAC name of (1S)-6-methoxy-1-[(1R,6S)-3,4,6-trimethylcyclohex-3-en-1-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (1S)-6-methoxy-1-[(1R,6S)-3,4,6-trimethylcyclohex-3-en-1-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 904685) is (1S)-6-methoxy-1-[(1R,6S)-3,4,6-trimethylcyclohex-3-en-1-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (1S)-6-methoxy-1-[(1R,6S)-3,4,6-trimethylcyclohex-3-en-1-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (1S)-6-methoxy-1-[(1R,6S)-3,4,6-trimethylcyclohex-3-en-1-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1ccc2[nH]c3c(c2c1)CCN[C@H]3[C@@H]1CC(C)=C(C)C[C@@H]1C.
What is the InChIKey of (1S)-6-methoxy-1-[(1R,6S)-3,4,6-trimethylcyclohex-3-en-1-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is NNRHSNHZPUZQPQ-NQYLQCIDSA-N. The full InChI is InChI=1S/C21H28N2O/c1-12-9-14(3)17(10-13(12)2)20-21-16(7-8-22-20)18-11-15(24-4)5-6-19(18)23-21/h5-6,11,14,17,20,22-23H,7-10H2,1-4H3/t14-,17+,20-/m0/s1.
What are the key properties of (1S)-6-methoxy-1-[(1R,6S)-3,4,6-trimethylcyclohex-3-en-1-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1S)-6-methoxy-1-[(1R,6S)-3,4,6-trimethylcyclohex-3-en-1-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 324.47 g/mol, XLogP of 4.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-methoxy-1-[(1R,6S)-3,4,6-trimethylcyclohex-3-en-1-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 904685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).