1-(4-ethoxy-2-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C23H28N2O — CID 5197358

IUPAC1-(4-ethoxy-2-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCOc1ccc(C2NCCc3c2[nH]c2ccc(C)cc32)c(C(C)C)c1
InChIInChI=1S/C23H28N2O/c1-5-26-16-7-8-17(19(13-16)14(2)3)22-23-18(10-11-24-22)20-12-15(4)6-9-21(20)25-23/h6-9,12-14,22,24-25H,5,10-11H2,1-4H3
InChIKeyKHONEENCRTXEAT-UHFFFAOYSA-N
MW348.49 g/mol
LogP5.23
Rot. Bonds4

About 1-(4-ethoxy-2-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-(4-ethoxy-2-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 5197358) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-(4-ethoxy-2-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(4-ethoxy-2-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID5197358
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name1-(4-ethoxy-2-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCOc1ccc(C2NCCc3c2[nH]c2ccc(C)cc32)c(C(C)C)c1
InChIInChI=1S/C23H28N2O/c1-5-26-16-7-8-17(19(13-16)14(2)3)22-23-18(10-11-24-22)20-12-15(4)6-9-21(20)25-23/h6-9,12-14,22,24-25H,5,10-11H2,1-4H3
InChIKeyKHONEENCRTXEAT-UHFFFAOYSA-N
XLogP5.23
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dichlorophenyl)-6-ethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4235741
1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5115366
1-(5-chloro-2-ethoxy-3-methylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3522427
1-(3-butoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4235744
1-(2,4-dimethylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5238233
6-ethoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3583732
6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3403065
6-ethoxy-1-(3-fluoro-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3950884
6-ethoxy-1-pyridin-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4234860
6-ethoxy-1-pyridin-4-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3998176
6-ethoxy-1-(3-phenoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4242190
6-ethoxy-1-(3-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4262254

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-2-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-(4-ethoxy-2-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 5197358) is 1-(4-ethoxy-2-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(4-ethoxy-2-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(4-ethoxy-2-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CCOc1ccc(C2NCCc3c2[nH]c2ccc(C)cc32)c(C(C)C)c1.
What is the InChIKey of 1-(4-ethoxy-2-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is KHONEENCRTXEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c1-5-26-16-7-8-17(19(13-16)14(2)3)22-23-18(10-11-24-22)20-12-15(4)6-9-21(20)25-23/h6-9,12-14,22,24-25H,5,10-11H2,1-4H3.
What are the key properties of 1-(4-ethoxy-2-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-(4-ethoxy-2-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 348.49 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-2-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 5197358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).