(6R,6aR,11bS)-6-(2,4-dichlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid

C23H17Cl2NO2 — CID 126001289

IUPAC(6R,6aR,11bS)-6-(2,4-dichlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@H](c1ccc(Cl)cc1Cl)N2
InChIInChI=1S/C23H17Cl2NO2/c24-14-6-7-16(19(25)11-14)22-18-9-12-3-1-2-4-15(12)21(18)17-10-13(23(27)28)5-8-20(17)26-22/h1-8,10-11,18,21-22,26H,9H2,(H,27,28)/t18-,21+,22+/m1/s1
InChIKeyIJUNNVMAHVBRTQ-COPCDDAFSA-N
MW410.30 g/mol
LogP6.16
Rot. Bonds2

About (6R,6aR,11bS)-6-(2,4-dichlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid

(6R,6aR,11bS)-6-(2,4-dichlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid (PubChem CID 126001289) has the molecular formula C23H17Cl2NO2 and a molecular weight of 410.30 g/mol. Its IUPAC name is (6R,6aR,11bS)-6-(2,4-dichlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name(6R,6aR,11bS)-6-(2,4-dichlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
PubChem CID126001289
Molecular FormulaC23H17Cl2NO2
Molecular Weight410.30 g/mol
Exact Mass409.06
IUPAC Name(6R,6aR,11bS)-6-(2,4-dichlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@H](c1ccc(Cl)cc1Cl)N2
InChIInChI=1S/C23H17Cl2NO2/c24-14-6-7-16(19(25)11-14)22-18-9-12-3-1-2-4-15(12)21(18)17-10-13(23(27)28)5-8-20(17)26-22/h1-8,10-11,18,21-22,26H,9H2,(H,27,28)/t18-,21+,22+/m1/s1
InChIKeyIJUNNVMAHVBRTQ-COPCDDAFSA-N
XLogP6.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.30
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (6R,6aR,11bS)-6-(2,4-dichlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid with MolForge

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Related Compounds

(6R,6aS,11bS)-6-(2,4-dichlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
CID 126001292
(6R,6aR,11bR)-6-(3-chlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
CID 1289666
(6R,6aR,11bS)-6-(2-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
CID 126001125
(6R,6aR,11bS)-6-(2-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
CID 126343638
[(6R,6aS,11bS)-2-chloro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-phenylmethanone
CID 164676978
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
(3aS,4S,9bS)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 11874866
(6S,6aS,11bR)-6-(4-chlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid
CID 126004666
(6S,6aR,11bS)-6-(2,6-dichlorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 126002385
(3aS,4S,9bS)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 11889513
(1R,2R,10S,11S,12S)-10-(2-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 100805655

Frequently Asked Questions

What is the IUPAC name of (6R,6aR,11bS)-6-(2,4-dichlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid?
The IUPAC name of (6R,6aR,11bS)-6-(2,4-dichlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid (CID 126001289) is (6R,6aR,11bS)-6-(2,4-dichlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid.
What is the SMILES notation for (6R,6aR,11bS)-6-(2,4-dichlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid?
The canonical SMILES for (6R,6aR,11bS)-6-(2,4-dichlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid is O=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@H](c1ccc(Cl)cc1Cl)N2.
What is the InChIKey of (6R,6aR,11bS)-6-(2,4-dichlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid?
The InChIKey is IJUNNVMAHVBRTQ-COPCDDAFSA-N. The full InChI is InChI=1S/C23H17Cl2NO2/c24-14-6-7-16(19(25)11-14)22-18-9-12-3-1-2-4-15(12)21(18)17-10-13(23(27)28)5-8-20(17)26-22/h1-8,10-11,18,21-22,26H,9H2,(H,27,28)/t18-,21+,22+/m1/s1.
What are the key properties of (6R,6aR,11bS)-6-(2,4-dichlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid?
(6R,6aR,11bS)-6-(2,4-dichlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid has a molecular weight of 410.30 g/mol, XLogP of 6.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aR,11bS)-6-(2,4-dichlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid is sourced from PubChem (CID 126001289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).