3-amino-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid

C13H15N3O2 — CID 117110603

IUPAC3-amino-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
SMILESCn1c2c(c3ccccc31)CC(N)NC2C(=O)O
InChIInChI=1S/C13H15N3O2/c1-16-9-5-3-2-4-7(9)8-6-10(14)15-11(12(8)16)13(17)18/h2-5,10-11,15H,6,14H2,1H3,(H,17,18)
InChIKeyPSKITDHXZIGSOH-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.73
Rot. Bonds1

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

3-amino-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid (PubChem CID 117110603) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-amino-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid.

Molecular Properties

Compound Name3-amino-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
PubChem CID117110603
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-amino-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
SMILESCn1c2c(c3ccccc31)CC(N)NC2C(=O)O
InChIInChI=1S/C13H15N3O2/c1-16-9-5-3-2-4-7(9)8-6-10(14)15-11(12(8)16)13(17)18/h2-5,10-11,15H,6,14H2,1H3,(H,17,18)
InChIKeyPSKITDHXZIGSOH-UHFFFAOYSA-N
XLogP0.73
TPSA80.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 43866445
(1R,12S,15R)-3-methyl-3,13-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-15-ol
CID 155294428
methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446558
9-methyl-1,2,3,4-tetrahydrocarbazole-3-carboxamide
CID 84613056
(1,9-dimethyl-1,2,3,4-tetrahydrocarbazol-3-yl)methanol
CID 142650325
(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carboxamide
CID 10737057
2-cycloheptyl-1-methylindole-3-carboxylic acid
CID 69072788
1-ethyl-9-methyl-3-phenyl-3,4-dihydro-1H-pyrano[3,4-b]indole
CID 102529877
5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxamide
CID 23559680
(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carbaldehyde
CID 10831172
3-[(3S)-3-amino-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 98008228
methyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate
CID 10066210

Frequently Asked Questions

What is the IUPAC name of 3-amino-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid?
The IUPAC name of 3-amino-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid (CID 117110603) is 3-amino-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid.
What is the SMILES notation for 3-amino-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid?
The canonical SMILES for 3-amino-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid is Cn1c2c(c3ccccc31)CC(N)NC2C(=O)O.
What is the InChIKey of 3-amino-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid?
The InChIKey is PSKITDHXZIGSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-16-9-5-3-2-4-7(9)8-6-10(14)15-11(12(8)16)13(17)18/h2-5,10-11,15H,6,14H2,1H3,(H,17,18).
What are the key properties of 3-amino-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid?
3-amino-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 0.73, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid is sourced from PubChem (CID 117110603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).