2-(2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-yl)-3-phenylpropanoic acid

C20H22N2O2 — CID 90953201

IUPAC2-(2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)c1ccc2c(c1)C1CNCCC1N2
InChIInChI=1S/C20H22N2O2/c23-20(24)15(10-13-4-2-1-3-5-13)14-6-7-18-16(11-14)17-12-21-9-8-19(17)22-18/h1-7,11,15,17,19,21-22H,8-10,12H2,(H,23,24)
InChIKeySNFHEALETLDZPM-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.97
Rot. Bonds4

About 2-(2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-yl)-3-phenylpropanoic acid

2-(2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-yl)-3-phenylpropanoic acid (PubChem CID 90953201) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-(2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-yl)-3-phenylpropanoic acid
PubChem CID90953201
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name2-(2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)c1ccc2c(c1)C1CNCCC1N2
InChIInChI=1S/C20H22N2O2/c23-20(24)15(10-13-4-2-1-3-5-13)14-6-7-18-16(11-14)17-12-21-9-8-19(17)22-18/h1-7,11,15,17,19,21-22H,8-10,12H2,(H,23,24)
InChIKeySNFHEALETLDZPM-UHFFFAOYSA-N
XLogP2.97
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-yl)-3-phenylpropanoic acid?
The IUPAC name of 2-(2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-yl)-3-phenylpropanoic acid (CID 90953201) is 2-(2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-yl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-yl)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)c1ccc2c(c1)C1CNCCC1N2.
What is the InChIKey of 2-(2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-yl)-3-phenylpropanoic acid?
The InChIKey is SNFHEALETLDZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c23-20(24)15(10-13-4-2-1-3-5-13)14-6-7-18-16(11-14)17-12-21-9-8-19(17)22-18/h1-7,11,15,17,19,21-22H,8-10,12H2,(H,23,24).
What are the key properties of 2-(2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-yl)-3-phenylpropanoic acid?
2-(2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-yl)-3-phenylpropanoic acid has a molecular weight of 322.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 90953201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).