6-ethyl-1-(3-phenylmethoxyphenyl)-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C29H32N2O — CID 53306457

IUPAC6-ethyl-1-(3-phenylmethoxyphenyl)-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCN1CCc2c([nH]c3ccc(CC)cc23)C1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C29H32N2O/c1-3-16-31-17-15-25-26-18-21(4-2)13-14-27(26)30-28(25)29(31)23-11-8-12-24(19-23)32-20-22-9-6-5-7-10-22/h5-14,18-19,29-30H,3-4,15-17,20H2,1-2H3
InChIKeyKRTXTGGEDMWKAK-UHFFFAOYSA-N
MW424.59 g/mol
LogP6.67
Rot. Bonds7

About 6-ethyl-1-(3-phenylmethoxyphenyl)-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

6-ethyl-1-(3-phenylmethoxyphenyl)-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 53306457) has the molecular formula C29H32N2O and a molecular weight of 424.59 g/mol. Its IUPAC name is 6-ethyl-1-(3-phenylmethoxyphenyl)-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name6-ethyl-1-(3-phenylmethoxyphenyl)-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID53306457
Molecular FormulaC29H32N2O
Molecular Weight424.59 g/mol
Exact Mass424.25
IUPAC Name6-ethyl-1-(3-phenylmethoxyphenyl)-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCN1CCc2c([nH]c3ccc(CC)cc23)C1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C29H32N2O/c1-3-16-31-17-15-25-26-18-21(4-2)13-14-27(26)30-28(25)29(31)23-11-8-12-24(19-23)32-20-22-9-6-5-7-10-22/h5-14,18-19,29-30H,3-4,15-17,20H2,1-2H3
InChIKeyKRTXTGGEDMWKAK-UHFFFAOYSA-N
XLogP6.67
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-1-(3-phenylmethoxyphenyl)-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 6-ethyl-1-(3-phenylmethoxyphenyl)-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 53306457) is 6-ethyl-1-(3-phenylmethoxyphenyl)-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 6-ethyl-1-(3-phenylmethoxyphenyl)-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 6-ethyl-1-(3-phenylmethoxyphenyl)-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCCN1CCc2c([nH]c3ccc(CC)cc23)C1c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 6-ethyl-1-(3-phenylmethoxyphenyl)-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is KRTXTGGEDMWKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O/c1-3-16-31-17-15-25-26-18-21(4-2)13-14-27(26)30-28(25)29(31)23-11-8-12-24(19-23)32-20-22-9-6-5-7-10-22/h5-14,18-19,29-30H,3-4,15-17,20H2,1-2H3.
What are the key properties of 6-ethyl-1-(3-phenylmethoxyphenyl)-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
6-ethyl-1-(3-phenylmethoxyphenyl)-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 424.59 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-1-(3-phenylmethoxyphenyl)-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 53306457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).