6-ethoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C22H26N2O4 — CID 3583732

IUPAC6-ethoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCOc1ccc2[nH]c3c(c2c1)CCNC3c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C22H26N2O4/c1-5-28-13-6-7-17-15(10-13)14-8-9-23-21(22(14)24-17)16-11-19(26-3)20(27-4)12-18(16)25-2/h6-7,10-12,21,23-24H,5,8-9H2,1-4H3
InChIKeyJYFKSSBECXUJID-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.83
Rot. Bonds6

About 6-ethoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-ethoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 3583732) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 6-ethoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-ethoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID3583732
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name6-ethoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCOc1ccc2[nH]c3c(c2c1)CCNC3c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C22H26N2O4/c1-5-28-13-6-7-17-15(10-13)14-8-9-23-21(22(14)24-17)16-11-19(26-3)20(27-4)12-18(16)25-2/h6-7,10-12,21,23-24H,5,8-9H2,1-4H3
InChIKeyJYFKSSBECXUJID-UHFFFAOYSA-N
XLogP3.83
TPSA64.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3481169
1-(2-ethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3970938
6-ethoxy-1-pyridin-4-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3998176
1-(2,3-dichlorophenyl)-6-ethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4235741
6-ethoxy-1-pyridin-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4234860
6-ethoxy-1-(3-fluoro-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3950884
1-(4-ethoxy-2-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5197358
6-chloro-1-(2-ethoxy-4,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337446
6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3403065
(1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7048356
1-(3-methoxy-2-phenylmethoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4559336
1-(5-tert-butyl-2-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3921750

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-ethoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 3583732) is 6-ethoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-ethoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-ethoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CCOc1ccc2[nH]c3c(c2c1)CCNC3c1cc(OC)c(OC)cc1OC.
What is the InChIKey of 6-ethoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is JYFKSSBECXUJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-5-28-13-6-7-17-15(10-13)14-8-9-23-21(22(14)24-17)16-11-19(26-3)20(27-4)12-18(16)25-2/h6-7,10-12,21,23-24H,5,8-9H2,1-4H3.
What are the key properties of 6-ethoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-ethoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 382.46 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 3583732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).