6-methoxy-3-methyl-1-phenyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

C20H20N2O3 — CID 141182629

IUPAC6-methoxy-3-methyl-1-phenyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCOc1ccc2[nH]c3c(c2c1)CC(C)(C(=O)O)NC3c1ccccc1
InChIInChI=1S/C20H20N2O3/c1-20(19(23)24)11-15-14-10-13(25-2)8-9-16(14)21-18(15)17(22-20)12-6-4-3-5-7-12/h3-10,17,21-22H,11H2,1-2H3,(H,23,24)
InChIKeyMFAGBDMTUMVSPP-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.25
Rot. Bonds3

About 6-methoxy-3-methyl-1-phenyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

6-methoxy-3-methyl-1-phenyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 141182629) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 6-methoxy-3-methyl-1-phenyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-3-methyl-1-phenyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID141182629
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name6-methoxy-3-methyl-1-phenyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCOc1ccc2[nH]c3c(c2c1)CC(C)(C(=O)O)NC3c1ccccc1
InChIInChI=1S/C20H20N2O3/c1-20(19(23)24)11-15-14-10-13(25-2)8-9-16(14)21-18(15)17(22-20)12-6-4-3-5-7-12/h3-10,17,21-22H,11H2,1-2H3,(H,23,24)
InChIKeyMFAGBDMTUMVSPP-UHFFFAOYSA-N
XLogP3.25
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993556
4-methoxy-13,15-dimethyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68927551
(3-methoxyphenyl)-(6-methoxy-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 164616850
1-benzyl-3-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea
CID 125122907
6-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 84638099
6-methoxy-1-methyl-2,3,4,9-tetrahydrocarbazole-1-carboxylic acid
CID 84742547
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
[(1S)-6-methoxy-1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 42556383
2-[(3R)-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 170699545
N-[2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]-2-oxoethyl]benzamide
CID 124877959

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-methyl-1-phenyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 6-methoxy-3-methyl-1-phenyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 141182629) is 6-methoxy-3-methyl-1-phenyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 6-methoxy-3-methyl-1-phenyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 6-methoxy-3-methyl-1-phenyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is COc1ccc2[nH]c3c(c2c1)CC(C)(C(=O)O)NC3c1ccccc1.
What is the InChIKey of 6-methoxy-3-methyl-1-phenyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is MFAGBDMTUMVSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-20(19(23)24)11-15-14-10-13(25-2)8-9-16(14)21-18(15)17(22-20)12-6-4-3-5-7-12/h3-10,17,21-22H,11H2,1-2H3,(H,23,24).
What are the key properties of 6-methoxy-3-methyl-1-phenyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
6-methoxy-3-methyl-1-phenyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-methyl-1-phenyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 141182629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).