2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid

C20H20N2O2 — CID 68562428

IUPAC2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid
SMILESO=C(O)CC1c2[nH]c3ccccc3c2CCN1Cc1ccccc1
InChIInChI=1S/C20H20N2O2/c23-19(24)12-18-20-16(15-8-4-5-9-17(15)21-20)10-11-22(18)13-14-6-2-1-3-7-14/h1-9,18,21H,10-13H2,(H,23,24)
InChIKeyRZSMQWDNAVAFHT-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.74
Rot. Bonds4

About 2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid

2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid (PubChem CID 68562428) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid
PubChem CID68562428
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid
SMILESO=C(O)CC1c2[nH]c3ccccc3c2CCN1Cc1ccccc1
InChIInChI=1S/C20H20N2O2/c23-19(24)12-18-20-16(15-8-4-5-9-17(15)21-20)10-11-22(18)13-14-6-2-1-3-7-14/h1-9,18,21H,10-13H2,(H,23,24)
InChIKeyRZSMQWDNAVAFHT-UHFFFAOYSA-N
XLogP3.74
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.74
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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Related Compounds

2-benzyl-1-(2-phenylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 102237020
2-benzyl-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 101495867
2-benzyl-1-[2-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 11102063
(1R)-1-ethyl-2-(naphthalen-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71567690
tert-butyl 3-[1-(2-methoxy-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate
CID 14683692
[5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol
CID 45231861
N-[4-[[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide
CID 45175209
(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 57400765
1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid
CID 90810083
2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 83756423
(2S)-4-benzyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one
CID 23254438
2-[1-[(3-hydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 65071352

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid?
The IUPAC name of 2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid (CID 68562428) is 2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid.
What is the SMILES notation for 2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid?
The canonical SMILES for 2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid is O=C(O)CC1c2[nH]c3ccccc3c2CCN1Cc1ccccc1.
What is the InChIKey of 2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid?
The InChIKey is RZSMQWDNAVAFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c23-19(24)12-18-20-16(15-8-4-5-9-17(15)21-20)10-11-22(18)13-14-6-2-1-3-7-14/h1-9,18,21H,10-13H2,(H,23,24).
What are the key properties of 2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid?
2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid has a molecular weight of 320.39 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid is sourced from PubChem (CID 68562428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).