1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C37H37F3N2O — CID 11284666

IUPAC1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(c5c6ccccc6n6c(C(F)(F)F)nc7ccccc7c56)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C37H37F3N2O/c1-21(43)27-14-15-28-24-13-12-23-20-22(16-18-35(23,2)29(24)17-19-36(27,28)3)32-26-9-5-7-11-31(26)42-33(32)25-8-4-6-10-30(25)41-34(42)37(38,39)40/h4-12,20,24,27-29H,13-19H2,1-3H3/t24-,27+,28-,29-,35-,36+/m0/s1
InChIKeyCBUVWPLLGFXMSP-MXTXMJLGSA-N
MW582.71 g/mol
LogP9.82
Rot. Bonds2

About 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 11284666) has the molecular formula C37H37F3N2O and a molecular weight of 582.71 g/mol. Its IUPAC name is 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID11284666
Molecular FormulaC37H37F3N2O
Molecular Weight582.71 g/mol
Exact Mass582.29
IUPAC Name1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(c5c6ccccc6n6c(C(F)(F)F)nc7ccccc7c56)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C37H37F3N2O/c1-21(43)27-14-15-28-24-13-12-23-20-22(16-18-35(23,2)29(24)17-19-36(27,28)3)32-26-9-5-7-11-31(26)42-33(32)25-8-4-6-10-30(25)41-34(42)37(38,39)40/h4-12,20,24,27-29H,13-19H2,1-3H3/t24-,27+,28-,29-,35-,36+/m0/s1
InChIKeyCBUVWPLLGFXMSP-MXTXMJLGSA-N
XLogP9.82
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

Phenyl-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone
CID 12015038
(E)-3-phenyl-1-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]prop-2-en-1-one
CID 12015039
(4-Methylphenyl)-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone
CID 12015041
1-[4-[6-(Trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]phenyl]ethanone
CID 11177158
(4-Phenylcyclohexen-1-yl)-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone
CID 11431356
(3,3,5,5-Tetramethylcyclohexen-1-yl)-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone
CID 12015049
12-(2-Methylphenyl)-6-(trifluoromethyl)indolo[1,2-c]quinazoline
CID 85807826
12-(4-Phenylcyclohexen-1-yl)-6-(trifluoromethyl)indolo[1,2-c]quinazoline
CID 162409800
12-(4-Tert-butylcyclohexen-1-yl)-6-(trifluoromethyl)indolo[1,2-c]quinazoline
CID 66800982
9-[4-[4-(9,9-Dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-3,6-difluorocarbazole
CID 67678128
20-(2,2-Dimethylpropyl)-16-fluoro-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-6-one
CID 89933195
5-(9,9-Dimethylfluoren-2-yl)-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 121340767

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 11284666) is 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(c5c6ccccc6n6c(C(F)(F)F)nc7ccccc7c56)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is CBUVWPLLGFXMSP-MXTXMJLGSA-N. The full InChI is InChI=1S/C37H37F3N2O/c1-21(43)27-14-15-28-24-13-12-23-20-22(16-18-35(23,2)29(24)17-19-36(27,28)3)32-26-9-5-7-11-31(26)42-33(32)25-8-4-6-10-30(25)41-34(42)37(38,39)40/h4-12,20,24,27-29H,13-19H2,1-3H3/t24-,27+,28-,29-,35-,36+/m0/s1.
What are the key properties of 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 582.71 g/mol, XLogP of 9.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 11284666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).