(6R,6aR,11bR)-6-(3-chlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid

C23H18ClNO2 — CID 1289666

IUPAC(6R,6aR,11bR)-6-(3-chlorophenyl)-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](c1cccc(Cl)c1)N2
InChIInChI=1S/C23H18ClNO2/c24-16-6-3-5-14(10-16)22-19-11-13-4-1-2-7-17(13)21(19)18-12-15(23(26)27)8-9-20(18)25-22/h1-10,12,19,21-22,25H,11H2,(H,26,27)/t19-,21-,22+/m1/s1
InChIKeyNBAJKPYUEOYRKT-FCEUIQTBSA-N
MW375.86 g/mol
LogP5.51
Rot. Bonds2

About (6R,6aR,11bR)-6-(3-chlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid

(6R,6aR,11bR)-6-(3-chlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid (PubChem CID 1289666) has the molecular formula C23H18ClNO2 and a molecular weight of 375.86 g/mol. Its IUPAC name is (6R,6aR,11bR)-6-(3-chlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name(6R,6aR,11bR)-6-(3-chlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
PubChem CID1289666
Molecular FormulaC23H18ClNO2
Molecular Weight375.86 g/mol
Exact Mass375.10
IUPAC Name(6R,6aR,11bR)-6-(3-chlorophenyl)-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](c1cccc(Cl)c1)N2
InChIInChI=1S/C23H18ClNO2/c24-16-6-3-5-14(10-16)22-19-11-13-4-1-2-7-17(13)21(19)18-12-15(23(26)27)8-9-20(18)25-22/h1-10,12,19,21-22,25H,11H2,(H,26,27)/t19-,21-,22+/m1/s1
InChIKeyNBAJKPYUEOYRKT-FCEUIQTBSA-N
XLogP5.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.86
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(6R,6aR,11bS)-6-(2,4-dichlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
CID 126001289
(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,11bS)-6-(2-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
CID 126001125
4-(2-methyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)benzoic acid
CID 58190109
(6R,6aR,11bS)-6-(2-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
CID 126343638
4-[(6R,6aS,11bR)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoic acid
CID 7381746
[(6R,6aS,11bS)-2-chloro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-phenylmethanone
CID 164676978
(1S,2R,10S,11R,12S)-10-(3-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124776218
(1S,2R,10R,11R,12S)-10-(3-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124776220
(6S,6aS,11bS)-6-(3-bromophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid
CID 126001153
(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-methylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid
CID 126007137

Frequently Asked Questions

What is the IUPAC name of (6R,6aR,11bR)-6-(3-chlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid?
The IUPAC name of (6R,6aR,11bR)-6-(3-chlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid (CID 1289666) is (6R,6aR,11bR)-6-(3-chlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid.
What is the SMILES notation for (6R,6aR,11bR)-6-(3-chlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid?
The canonical SMILES for (6R,6aR,11bR)-6-(3-chlorophenyl)-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](c1cccc(Cl)c1)N2.
What is the InChIKey of (6R,6aR,11bR)-6-(3-chlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid?
The InChIKey is NBAJKPYUEOYRKT-FCEUIQTBSA-N. The full InChI is InChI=1S/C23H18ClNO2/c24-16-6-3-5-14(10-16)22-19-11-13-4-1-2-7-17(13)21(19)18-12-15(23(26)27)8-9-20(18)25-22/h1-10,12,19,21-22,25H,11H2,(H,26,27)/t19-,21-,22+/m1/s1.
What are the key properties of (6R,6aR,11bR)-6-(3-chlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid?
(6R,6aR,11bR)-6-(3-chlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid has a molecular weight of 375.86 g/mol, XLogP of 5.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aR,11bR)-6-(3-chlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid is sourced from PubChem (CID 1289666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).