[(6R,6aS,11bS)-2-chloro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-phenylmethanone

C23H18ClNO — CID 164676978

IUPAC[(6R,6aS,11bS)-2-chloro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1Nc2ccc(Cl)cc2[C@@H]2c3ccccc3C[C@@H]21
InChIInChI=1S/C23H18ClNO/c24-16-10-11-20-18(13-16)21-17-9-5-4-8-15(17)12-19(21)22(25-20)23(26)14-6-2-1-3-7-14/h1-11,13,19,21-22,25H,12H2/t19-,21-,22+/m0/s1
InChIKeyXUTQDVBWBVTKPY-ILWGZMRPSA-N
MW359.86 g/mol
LogP5.32
Rot. Bonds2

About [(6R,6aS,11bS)-2-chloro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-phenylmethanone

[(6R,6aS,11bS)-2-chloro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-phenylmethanone (PubChem CID 164676978) has the molecular formula C23H18ClNO and a molecular weight of 359.86 g/mol. Its IUPAC name is [(6R,6aS,11bS)-2-chloro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-phenylmethanone.

Molecular Properties

Compound Name[(6R,6aS,11bS)-2-chloro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-phenylmethanone
PubChem CID164676978
Molecular FormulaC23H18ClNO
Molecular Weight359.86 g/mol
Exact Mass359.11
IUPAC Name[(6R,6aS,11bS)-2-chloro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1Nc2ccc(Cl)cc2[C@@H]2c3ccccc3C[C@@H]21
InChIInChI=1S/C23H18ClNO/c24-16-10-11-20-18(13-16)21-17-9-5-4-8-15(17)12-19(21)22(25-20)23(26)14-6-2-1-3-7-14/h1-11,13,19,21-22,25H,12H2/t19-,21-,22+/m0/s1
InChIKeyXUTQDVBWBVTKPY-ILWGZMRPSA-N
XLogP5.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.86
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-phenylmethanone
CID 92525481
(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,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
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
(6S,6aS,11bR)-6-(4-chlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid
CID 126004666
(2S,3R)-3-(benzenesulfonyl)-5-chloro-2,3-dihydro-1H-indole-2-carboxamide
CID 124523220
(4-chlorophenyl)-(2,3-dihydro-1H-indol-2-yl)methanone
CID 116596841
(6S,6aR,11bS)-6-(2,6-dichlorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 126002385

Frequently Asked Questions

What is the IUPAC name of [(6R,6aS,11bS)-2-chloro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-phenylmethanone?
The IUPAC name of [(6R,6aS,11bS)-2-chloro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-phenylmethanone (CID 164676978) is [(6R,6aS,11bS)-2-chloro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-phenylmethanone.
What is the SMILES notation for [(6R,6aS,11bS)-2-chloro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-phenylmethanone?
The canonical SMILES for [(6R,6aS,11bS)-2-chloro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-phenylmethanone is O=C(c1ccccc1)[C@@H]1Nc2ccc(Cl)cc2[C@@H]2c3ccccc3C[C@@H]21.
What is the InChIKey of [(6R,6aS,11bS)-2-chloro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-phenylmethanone?
The InChIKey is XUTQDVBWBVTKPY-ILWGZMRPSA-N. The full InChI is InChI=1S/C23H18ClNO/c24-16-10-11-20-18(13-16)21-17-9-5-4-8-15(17)12-19(21)22(25-20)23(26)14-6-2-1-3-7-14/h1-11,13,19,21-22,25H,12H2/t19-,21-,22+/m0/s1.
What are the key properties of [(6R,6aS,11bS)-2-chloro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-phenylmethanone?
[(6R,6aS,11bS)-2-chloro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-phenylmethanone has a molecular weight of 359.86 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,6aS,11bS)-2-chloro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-phenylmethanone is sourced from PubChem (CID 164676978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).