6-ethyl-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C20H22N2O — CID 53305955

IUPAC6-ethyl-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCc1ccc2[nH]c3c(c2c1)CCNC3c1cccc(OC)c1
InChIInChI=1S/C20H22N2O/c1-3-13-7-8-18-17(11-13)16-9-10-21-19(20(16)22-18)14-5-4-6-15(12-14)23-2/h4-8,11-12,19,21-22H,3,9-10H2,1-2H3
InChIKeyKBHBWNXRIOXXGU-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.97
Rot. Bonds3

About 6-ethyl-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-ethyl-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 53305955) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 6-ethyl-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-ethyl-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID53305955
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name6-ethyl-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCc1ccc2[nH]c3c(c2c1)CCNC3c1cccc(OC)c1
InChIInChI=1S/C20H22N2O/c1-3-13-7-8-18-17(11-13)16-9-10-21-19(20(16)22-18)14-5-4-6-15(12-14)23-2/h4-8,11-12,19,21-22H,3,9-10H2,1-2H3
InChIKeyKBHBWNXRIOXXGU-UHFFFAOYSA-N
XLogP3.97
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.97
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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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-ethyl-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 53305955) is 6-ethyl-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-ethyl-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-ethyl-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CCc1ccc2[nH]c3c(c2c1)CCNC3c1cccc(OC)c1.
What is the InChIKey of 6-ethyl-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is KBHBWNXRIOXXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-3-13-7-8-18-17(11-13)16-9-10-21-19(20(16)22-18)14-5-4-6-15(12-14)23-2/h4-8,11-12,19,21-22H,3,9-10H2,1-2H3.
What are the key properties of 6-ethyl-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-ethyl-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 306.41 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 53305955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).