1-(9-methylcarbazol-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylic acid

C25H22N3O2+ — CID 5163425

IUPAC1-(9-methylcarbazol-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylic acid
SMILESCn1c2ccccc2c2cc(C3[NH2+]C(C(=O)O)Cc4c3[nH]c3ccccc43)ccc21
InChIInChI=1S/C25H21N3O2/c1-28-21-9-5-3-7-16(21)17-12-14(10-11-22(17)28)23-24-18(13-20(27-23)25(29)30)15-6-2-4-8-19(15)26-24/h2-12,20,23,26-27H,13H2,1H3,(H,29,30)/p+1
InChIKeyNGQNWWAYSMYTDE-UHFFFAOYSA-O
MW396.47 g/mol
LogP3.47
Rot. Bonds2

About 1-(9-methylcarbazol-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylic acid

1-(9-methylcarbazol-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylic acid (PubChem CID 5163425) has the molecular formula C25H22N3O2+ and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-(9-methylcarbazol-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-(9-methylcarbazol-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylic acid
PubChem CID5163425
Molecular FormulaC25H22N3O2+
Molecular Weight396.47 g/mol
Exact Mass396.17
IUPAC Name1-(9-methylcarbazol-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylic acid
SMILESCn1c2ccccc2c2cc(C3[NH2+]C(C(=O)O)Cc4c3[nH]c3ccccc43)ccc21
InChIInChI=1S/C25H21N3O2/c1-28-21-9-5-3-7-16(21)17-12-14(10-11-22(17)28)23-24-18(13-20(27-23)25(29)30)15-6-2-4-8-19(15)26-24/h2-12,20,23,26-27H,13H2,1H3,(H,29,30)/p+1
InChIKeyNGQNWWAYSMYTDE-UHFFFAOYSA-O
XLogP3.47
TPSA74.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(9-methylcarbazol-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylic acid
CID 4264750
(1S,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6943515
(3S)-1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 44660788
1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 5158794
(1S,3R)-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6935830
(1R,3S)-1-pyridin-4-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6990019
(1R,3S)-1-(4-ethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 7078509
methyl 1-(3-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate chloride
CID 18527605
(1S,3S)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6951631
(1R,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6935912
(1R,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6920042
(1S,3S)-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6943472

Frequently Asked Questions

What is the IUPAC name of 1-(9-methylcarbazol-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylic acid?
The IUPAC name of 1-(9-methylcarbazol-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylic acid (CID 5163425) is 1-(9-methylcarbazol-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylic acid.
What is the SMILES notation for 1-(9-methylcarbazol-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylic acid?
The canonical SMILES for 1-(9-methylcarbazol-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylic acid is Cn1c2ccccc2c2cc(C3[NH2+]C(C(=O)O)Cc4c3[nH]c3ccccc43)ccc21.
What is the InChIKey of 1-(9-methylcarbazol-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylic acid?
The InChIKey is NGQNWWAYSMYTDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21N3O2/c1-28-21-9-5-3-7-16(21)17-12-14(10-11-22(17)28)23-24-18(13-20(27-23)25(29)30)15-6-2-4-8-19(15)26-24/h2-12,20,23,26-27H,13H2,1H3,(H,29,30)/p+1.
What are the key properties of 1-(9-methylcarbazol-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylic acid?
1-(9-methylcarbazol-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylic acid has a molecular weight of 396.47 g/mol, XLogP of 3.47, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methylcarbazol-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylic acid is sourced from PubChem (CID 5163425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).