(4R,6S,12bS)-2-chloro-4-(4-methylphenyl)-3,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-6-carboxylic acid

C23H21ClN2O2 — CID 101432406

IUPAC(4R,6S,12bS)-2-chloro-4-(4-methylphenyl)-3,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-6-carboxylic acid
SMILESCc1ccc([C@H]2CC(Cl)=C[C@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N23)cc1
InChIInChI=1S/C23H21ClN2O2/c1-13-6-8-14(9-7-13)19-10-15(24)11-20-22-17(12-21(23(27)28)26(19)20)16-4-2-3-5-18(16)25-22/h2-9,11,19-21,25H,10,12H2,1H3,(H,27,28)/t19-,20+,21+/m1/s1
InChIKeyQAJXDDGOUPLPPT-HKBOAZHASA-N
MW392.89 g/mol
LogP5.10
Rot. Bonds2

About (4R,6S,12bS)-2-chloro-4-(4-methylphenyl)-3,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-6-carboxylic acid

(4R,6S,12bS)-2-chloro-4-(4-methylphenyl)-3,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-6-carboxylic acid (PubChem CID 101432406) has the molecular formula C23H21ClN2O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is (4R,6S,12bS)-2-chloro-4-(4-methylphenyl)-3,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-6-carboxylic acid.

Molecular Properties

Compound Name(4R,6S,12bS)-2-chloro-4-(4-methylphenyl)-3,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-6-carboxylic acid
PubChem CID101432406
Molecular FormulaC23H21ClN2O2
Molecular Weight392.89 g/mol
Exact Mass392.13
IUPAC Name(4R,6S,12bS)-2-chloro-4-(4-methylphenyl)-3,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-6-carboxylic acid
SMILESCc1ccc([C@H]2CC(Cl)=C[C@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N23)cc1
InChIInChI=1S/C23H21ClN2O2/c1-13-6-8-14(9-7-13)19-10-15(24)11-20-22-17(12-21(23(27)28)26(19)20)16-4-2-3-5-18(16)25-22/h2-9,11,19-21,25H,10,12H2,1H3,(H,27,28)/t19-,20+,21+/m1/s1
InChIKeyQAJXDDGOUPLPPT-HKBOAZHASA-N
XLogP5.10
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.89
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,6S,12bS)-2-chloro-4-(4-methylphenyl)-3,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-6-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

(1S,3S)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 712336
ethyl (1S,3S)-2-benzyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 42598089
(5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid
CID 6995638
methyl 2-(2-acetamidoethylamino)-4-(4-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 74451133
(1S,3S)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744952
9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxylic acid
CID 3602824
methyl (1S,3R)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 854529
(1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 174981091
(1S,12S,15S,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-12-carboxylic acid
CID 118375312
(1R,3S)-1-butyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 40523224
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446
1-(2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)ethanone
CID 18717677

Frequently Asked Questions

What is the IUPAC name of (4R,6S,12bS)-2-chloro-4-(4-methylphenyl)-3,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-6-carboxylic acid?
The IUPAC name of (4R,6S,12bS)-2-chloro-4-(4-methylphenyl)-3,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-6-carboxylic acid (CID 101432406) is (4R,6S,12bS)-2-chloro-4-(4-methylphenyl)-3,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-6-carboxylic acid.
What is the SMILES notation for (4R,6S,12bS)-2-chloro-4-(4-methylphenyl)-3,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-6-carboxylic acid?
The canonical SMILES for (4R,6S,12bS)-2-chloro-4-(4-methylphenyl)-3,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-6-carboxylic acid is Cc1ccc([C@H]2CC(Cl)=C[C@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N23)cc1.
What is the InChIKey of (4R,6S,12bS)-2-chloro-4-(4-methylphenyl)-3,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-6-carboxylic acid?
The InChIKey is QAJXDDGOUPLPPT-HKBOAZHASA-N. The full InChI is InChI=1S/C23H21ClN2O2/c1-13-6-8-14(9-7-13)19-10-15(24)11-20-22-17(12-21(23(27)28)26(19)20)16-4-2-3-5-18(16)25-22/h2-9,11,19-21,25H,10,12H2,1H3,(H,27,28)/t19-,20+,21+/m1/s1.
What are the key properties of (4R,6S,12bS)-2-chloro-4-(4-methylphenyl)-3,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-6-carboxylic acid?
(4R,6S,12bS)-2-chloro-4-(4-methylphenyl)-3,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-6-carboxylic acid has a molecular weight of 392.89 g/mol, XLogP of 5.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,12bS)-2-chloro-4-(4-methylphenyl)-3,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-6-carboxylic acid is sourced from PubChem (CID 101432406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).