(3-chlorophenyl)-[5-ethyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-1-yl]methanone

C28H27ClFNO2 — CID 134221644

IUPAC(3-chlorophenyl)-[5-ethyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-1-yl]methanone
SMILESCCc1c(C)cc2c(c1-c1cc(F)c3c(c1C)CCCO3)CCN2C(=O)c1cccc(Cl)c1
InChIInChI=1S/C28H27ClFNO2/c1-4-20-16(2)13-25-22(10-11-31(25)28(32)18-7-5-8-19(29)14-18)26(20)23-15-24(30)27-21(17(23)3)9-6-12-33-27/h5,7-8,13-15H,4,6,9-12H2,1-3H3
InChIKeyLTKFFICMMRCVGY-UHFFFAOYSA-N
MW463.98 g/mol
LogP6.85
Rot. Bonds3

About (3-chlorophenyl)-[5-ethyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-1-yl]methanone

(3-chlorophenyl)-[5-ethyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-1-yl]methanone (PubChem CID 134221644) has the molecular formula C28H27ClFNO2 and a molecular weight of 463.98 g/mol. Its IUPAC name is (3-chlorophenyl)-[5-ethyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[5-ethyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-1-yl]methanone
PubChem CID134221644
Molecular FormulaC28H27ClFNO2
Molecular Weight463.98 g/mol
Exact Mass463.17
IUPAC Name(3-chlorophenyl)-[5-ethyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-1-yl]methanone
SMILESCCc1c(C)cc2c(c1-c1cc(F)c3c(c1C)CCCO3)CCN2C(=O)c1cccc(Cl)c1
InChIInChI=1S/C28H27ClFNO2/c1-4-20-16(2)13-25-22(10-11-31(25)28(32)18-7-5-8-19(29)14-18)26(20)23-15-24(30)27-21(17(23)3)9-6-12-33-27/h5,7-8,13-15H,4,6,9-12H2,1-3H3
InChIKeyLTKFFICMMRCVGY-UHFFFAOYSA-N
XLogP6.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.98
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[5-ethyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[5-ethyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-1-yl]methanone (CID 134221644) is (3-chlorophenyl)-[5-ethyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[5-ethyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[5-ethyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-1-yl]methanone is CCc1c(C)cc2c(c1-c1cc(F)c3c(c1C)CCCO3)CCN2C(=O)c1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)-[5-ethyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-1-yl]methanone?
The InChIKey is LTKFFICMMRCVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFNO2/c1-4-20-16(2)13-25-22(10-11-31(25)28(32)18-7-5-8-19(29)14-18)26(20)23-15-24(30)27-21(17(23)3)9-6-12-33-27/h5,7-8,13-15H,4,6,9-12H2,1-3H3.
What are the key properties of (3-chlorophenyl)-[5-ethyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-1-yl]methanone?
(3-chlorophenyl)-[5-ethyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-1-yl]methanone has a molecular weight of 463.98 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[5-ethyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-1-yl]methanone is sourced from PubChem (CID 134221644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).