2-methyl-1,3,4,4a-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

C13H14N2O2 — CID 140570945

IUPAC2-methyl-1,3,4,4a-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCN1CC2=Nc3ccccc3C2CC1C(=O)O
InChIInChI=1S/C13H14N2O2/c1-15-7-11-9(6-12(15)13(16)17)8-4-2-3-5-10(8)14-11/h2-5,9,12H,6-7H2,1H3,(H,16,17)
InChIKeyHWRDLLWFNLNRGJ-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.64
Rot. Bonds1

About 2-methyl-1,3,4,4a-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

2-methyl-1,3,4,4a-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 140570945) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-methyl-1,3,4,4a-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1,3,4,4a-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID140570945
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-methyl-1,3,4,4a-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCN1CC2=Nc3ccccc3C2CC1C(=O)O
InChIInChI=1S/C13H14N2O2/c1-15-7-11-9(6-12(15)13(16)17)8-4-2-3-5-10(8)14-11/h2-5,9,12H,6-7H2,1H3,(H,16,17)
InChIKeyHWRDLLWFNLNRGJ-UHFFFAOYSA-N
XLogP1.64
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 12998164
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CID 129661645
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CID 129690374
1-Methyl-tetrahydro-beta-carboline-1-carboxylic acid
CID 129719204
17-Ethyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),5,7,9,11,16-hexaene-13-carboxylic acid
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(2R)-3-(5-fluoro-3H-indol-2-yl)-2-(2-morpholin-4-ylethylamino)propanoic acid
CID 159281127
Methyl 4a-bromo-2-formyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carboxylate
CID 14699425
1-Methyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19710660
2-(1H-carbazol-1-yl)acetic acid
CID 21399562
2-[2-[2-(Dimethylamino)ethyl]-3-ethylindol-3-yl]acetic acid
CID 21568755
2'-Methylspiro[cyclohexane-4,3'-indole]-1-carboxylic acid
CID 23586413
9-[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethyl]-3,4,4a,9a-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 53965943

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3,4,4a-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 2-methyl-1,3,4,4a-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 140570945) is 2-methyl-1,3,4,4a-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1,3,4,4a-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 2-methyl-1,3,4,4a-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is CN1CC2=Nc3ccccc3C2CC1C(=O)O.
What is the InChIKey of 2-methyl-1,3,4,4a-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is HWRDLLWFNLNRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-15-7-11-9(6-12(15)13(16)17)8-4-2-3-5-10(8)14-11/h2-5,9,12H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-methyl-1,3,4,4a-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
2-methyl-1,3,4,4a-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3,4,4a-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 140570945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).