1-(2-methyl-1,3-dihydroisoindol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C21H21N3O2 — CID 67677960

IUPAC1-(2-methyl-1,3-dihydroisoindol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCN1Cc2ccc(C3NC(C(=O)O)Cc4c3[nH]c3ccccc43)cc2C1
InChIInChI=1S/C21H21N3O2/c1-24-10-13-7-6-12(8-14(13)11-24)19-20-16(9-18(23-19)21(25)26)15-4-2-3-5-17(15)22-20/h2-8,18-19,22-23H,9-11H2,1H3,(H,25,26)
InChIKeyPOYCWQWHLMEZRU-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.80
Rot. Bonds2

About 1-(2-methyl-1,3-dihydroisoindol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

1-(2-methyl-1,3-dihydroisoindol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 67677960) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-(2-methyl-1,3-dihydroisoindol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyl-1,3-dihydroisoindol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID67677960
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name1-(2-methyl-1,3-dihydroisoindol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCN1Cc2ccc(C3NC(C(=O)O)Cc4c3[nH]c3ccccc43)cc2C1
InChIInChI=1S/C21H21N3O2/c1-24-10-13-7-6-12(8-14(13)11-24)19-20-16(9-18(23-19)21(25)26)15-4-2-3-5-17(15)22-20/h2-8,18-19,22-23H,9-11H2,1H3,(H,25,26)
InChIKeyPOYCWQWHLMEZRU-UHFFFAOYSA-N
XLogP2.80
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.80
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

(1S,3S)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 712336
(1S,3R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 745288
(1R,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 2246123
(1S,3S)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 811568
(1S,3S)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744952
1-(4-methoxy-3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 3405679
1-(3-iodophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 5196840
(1S,3R)-1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 906115
(1S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 134849253
(1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 6996466
(1S,3R)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 833897
1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride
CID 143079480

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-dihydroisoindol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-(2-methyl-1,3-dihydroisoindol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 67677960) is 1-(2-methyl-1,3-dihydroisoindol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-1,3-dihydroisoindol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-(2-methyl-1,3-dihydroisoindol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is CN1Cc2ccc(C3NC(C(=O)O)Cc4c3[nH]c3ccccc43)cc2C1.
What is the InChIKey of 1-(2-methyl-1,3-dihydroisoindol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is POYCWQWHLMEZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-24-10-13-7-6-12(8-14(13)11-24)19-20-16(9-18(23-19)21(25)26)15-4-2-3-5-17(15)22-20/h2-8,18-19,22-23H,9-11H2,1H3,(H,25,26).
What are the key properties of 1-(2-methyl-1,3-dihydroisoindol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
1-(2-methyl-1,3-dihydroisoindol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 2.80, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-dihydroisoindol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 67677960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).