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

C26H26N2O — CID 53306121

IUPAC6-ethyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCc1ccc2[nH]c3c(c2c1)CCNC3c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C26H26N2O/c1-2-18-11-12-24-23(15-18)22-13-14-27-25(26(22)28-24)20-9-6-10-21(16-20)29-17-19-7-4-3-5-8-19/h3-12,15-16,25,27-28H,2,13-14,17H2,1H3
InChIKeyCRNJQAUGZDUFAS-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.54
Rot. Bonds5

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

6-ethyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 53306121) has the molecular formula C26H26N2O and a molecular weight of 382.51 g/mol. Its IUPAC name is 6-ethyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-ethyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID53306121
Molecular FormulaC26H26N2O
Molecular Weight382.51 g/mol
Exact Mass382.20
IUPAC Name6-ethyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCc1ccc2[nH]c3c(c2c1)CCNC3c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C26H26N2O/c1-2-18-11-12-24-23(15-18)22-13-14-27-25(26(22)28-24)20-9-6-10-21(16-20)29-17-19-7-4-3-5-8-19/h3-12,15-16,25,27-28H,2,13-14,17H2,1H3
InChIKeyCRNJQAUGZDUFAS-UHFFFAOYSA-N
XLogP5.54
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.54
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-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-ethyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 53306121) is 6-ethyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-ethyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-ethyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CCc1ccc2[nH]c3c(c2c1)CCNC3c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 6-ethyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is CRNJQAUGZDUFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O/c1-2-18-11-12-24-23(15-18)22-13-14-27-25(26(22)28-24)20-9-6-10-21(16-20)29-17-19-7-4-3-5-8-19/h3-12,15-16,25,27-28H,2,13-14,17H2,1H3.
What are the key properties of 6-ethyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-ethyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 382.51 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 53306121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).