2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid

C14H16N2O3 — CID 7038452

IUPAC2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid
SMILESCOc1ccc2[nH]c3c(c2c1)CCN[C@H]3CC(=O)O
InChIInChI=1S/C14H16N2O3/c1-19-8-2-3-11-10(6-8)9-4-5-15-12(7-13(17)18)14(9)16-11/h2-3,6,12,15-16H,4-5,7H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyWGEZCJVHMGEZOR-LBPRGKRZSA-N
MW260.29 g/mol
LogP1.84
Rot. Bonds3

About 2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid

2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid (PubChem CID 7038452) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid
PubChem CID7038452
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid
SMILESCOc1ccc2[nH]c3c(c2c1)CCN[C@H]3CC(=O)O
InChIInChI=1S/C14H16N2O3/c1-19-8-2-3-11-10(6-8)9-4-5-15-12(7-13(17)18)14(9)16-11/h2-3,6,12,15-16H,4-5,7H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyWGEZCJVHMGEZOR-LBPRGKRZSA-N
XLogP1.84
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid with MolForge

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Related Compounds

2-[(3R)-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 170699545
acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993556
4-[(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]benzene-1,2-diol
CID 3053665
acetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993553
6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337812
acetic acid;1-(2-chlorophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993549
1-(2-iodophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5129142
1-(2-chloro-4-methoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3986399
6-methoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3481169
2-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)acetate
CID 5215808
methyl 2-[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetate
CID 66899737
(1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7048356

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid (CID 7038452) is 2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid is COc1ccc2[nH]c3c(c2c1)CCN[C@H]3CC(=O)O.
What is the InChIKey of 2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid?
The InChIKey is WGEZCJVHMGEZOR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-19-8-2-3-11-10(6-8)9-4-5-15-12(7-13(17)18)14(9)16-11/h2-3,6,12,15-16H,4-5,7H2,1H3,(H,17,18)/t12-/m0/s1.
What are the key properties of 2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid?
2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid has a molecular weight of 260.29 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid is sourced from PubChem (CID 7038452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).