(6S,6aS,11bS)-6-(3-bromophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid

C23H18BrNO2 — CID 126001153

IUPAC(6S,6aS,11bS)-6-(3-bromophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid
SMILESO=C(O)c1cccc2c1N[C@H](c1cccc(Br)c1)[C@H]1Cc3ccccc3[C@@H]21
InChIInChI=1S/C23H18BrNO2/c24-15-7-3-6-14(11-15)21-19-12-13-5-1-2-8-16(13)20(19)17-9-4-10-18(23(26)27)22(17)25-21/h1-11,19-21,25H,12H2,(H,26,27)/t19-,20-,21+/m0/s1
InChIKeyHXNKXLZIAREFGQ-PCCBWWKXSA-N
MW420.31 g/mol
LogP5.62
Rot. Bonds2

About (6S,6aS,11bS)-6-(3-bromophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid

(6S,6aS,11bS)-6-(3-bromophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid (PubChem CID 126001153) has the molecular formula C23H18BrNO2 and a molecular weight of 420.31 g/mol. Its IUPAC name is (6S,6aS,11bS)-6-(3-bromophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name(6S,6aS,11bS)-6-(3-bromophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid
PubChem CID126001153
Molecular FormulaC23H18BrNO2
Molecular Weight420.31 g/mol
Exact Mass419.05
IUPAC Name(6S,6aS,11bS)-6-(3-bromophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid
SMILESO=C(O)c1cccc2c1N[C@H](c1cccc(Br)c1)[C@H]1Cc3ccccc3[C@@H]21
InChIInChI=1S/C23H18BrNO2/c24-15-7-3-6-14(11-15)21-19-12-13-5-1-2-8-16(13)20(19)17-9-4-10-18(23(26)27)22(17)25-21/h1-11,19-21,25H,12H2,(H,26,27)/t19-,20-,21+/m0/s1
InChIKeyHXNKXLZIAREFGQ-PCCBWWKXSA-N
XLogP5.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (6S,6aS,11bS)-6-(3-bromophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-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

(6R,6aR,11bR)-6-(3-methylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid
CID 126007137
(6S,6aS,11bR)-6-(4-chlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid
CID 126004666
(6R,6aR,11bR)-6-(3-chlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
CID 1289666
(3aS,4R,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11901141
4-(3-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
CID 3124347
(3aS,4R,9bR)-4-(3-bromophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
CID 6554197
(6R,6aS,11bS)-6-(2,3-dimethoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylate
CID 7237553
4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 2854269
4-(2-methyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)benzoic acid
CID 58190109
4-[(6R,6aS,11bR)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoic acid
CID 7381746
(6S,6aR,11bS)-6-(4-bromophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 126002683
(6R,6aR,11bS)-6-(2-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
CID 126001125

Frequently Asked Questions

What is the IUPAC name of (6S,6aS,11bS)-6-(3-bromophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid?
The IUPAC name of (6S,6aS,11bS)-6-(3-bromophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid (CID 126001153) is (6S,6aS,11bS)-6-(3-bromophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid.
What is the SMILES notation for (6S,6aS,11bS)-6-(3-bromophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid?
The canonical SMILES for (6S,6aS,11bS)-6-(3-bromophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid is O=C(O)c1cccc2c1N[C@H](c1cccc(Br)c1)[C@H]1Cc3ccccc3[C@@H]21.
What is the InChIKey of (6S,6aS,11bS)-6-(3-bromophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid?
The InChIKey is HXNKXLZIAREFGQ-PCCBWWKXSA-N. The full InChI is InChI=1S/C23H18BrNO2/c24-15-7-3-6-14(11-15)21-19-12-13-5-1-2-8-16(13)20(19)17-9-4-10-18(23(26)27)22(17)25-21/h1-11,19-21,25H,12H2,(H,26,27)/t19-,20-,21+/m0/s1.
What are the key properties of (6S,6aS,11bS)-6-(3-bromophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid?
(6S,6aS,11bS)-6-(3-bromophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid has a molecular weight of 420.31 g/mol, XLogP of 5.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aS,11bS)-6-(3-bromophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid is sourced from PubChem (CID 126001153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).