6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C23H28N2O2 — CID 3403065

IUPAC6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCOc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OCC(C)C)cc1
InChIInChI=1S/C23H28N2O2/c1-4-26-18-9-10-21-20(13-18)19-11-12-24-22(23(19)25-21)16-5-7-17(8-6-16)27-14-15(2)3/h5-10,13,15,22,24-25H,4,11-12,14H2,1-3H3
InChIKeyPWXPILWVPDSXFK-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.84
Rot. Bonds6

About 6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 3403065) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID3403065
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCOc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OCC(C)C)cc1
InChIInChI=1S/C23H28N2O2/c1-4-26-18-9-10-21-20(13-18)19-11-12-24-22(23(19)25-21)16-5-7-17(8-6-16)27-14-15(2)3/h5-10,13,15,22,24-25H,4,11-12,14H2,1-3H3
InChIKeyPWXPILWVPDSXFK-UHFFFAOYSA-N
XLogP4.84
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-1-pyridin-4-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3998176
2-[4-(6-ethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylethanamine
CID 4986997
6-ethoxy-1-(3-fluoro-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3950884
6-ethoxy-1-(3-phenoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4242190
6-ethoxy-1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5111847
6-ethoxy-1-pyridin-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4234860
6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337812
6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 4690847
6-ethoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3583732
6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4993316
1-(4-ethoxy-2-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5197358
1-(2,3-dichlorophenyl)-6-ethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4235741

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 3403065) is 6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CCOc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OCC(C)C)cc1.
What is the InChIKey of 6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is PWXPILWVPDSXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-4-26-18-9-10-21-20(13-18)19-11-12-24-22(23(19)25-21)16-5-7-17(8-6-16)27-14-15(2)3/h5-10,13,15,22,24-25H,4,11-12,14H2,1-3H3.
What are the key properties of 6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 364.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 3403065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).