1-(7-fluoro-5-methyl-2,3-dihydroindol-1-yl)-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one

C32H46FNO2 — CID 167509672

IUPAC1-(7-fluoro-5-methyl-2,3-dihydroindol-1-yl)-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one
SMILESCc1cc(F)c2c(c1)CCN2C(=O)CCCC1CCC2C3C(O)CC4CCCCC4(C)C3CCC12C
InChIInChI=1S/C32H46FNO2/c1-20-17-21-13-16-34(30(21)26(33)18-20)28(36)9-6-8-22-10-11-24-29-25(12-15-32(22,24)3)31(2)14-5-4-7-23(31)19-27(29)35/h17-18,22-25,27,29,35H,4-16,19H2,1-3H3
InChIKeyRARTWUKXTBBZLE-UHFFFAOYSA-N
MW495.72 g/mol
LogP7.21
Rot. Bonds4

About 1-(7-fluoro-5-methyl-2,3-dihydroindol-1-yl)-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one

1-(7-fluoro-5-methyl-2,3-dihydroindol-1-yl)-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one (PubChem CID 167509672) has the molecular formula C32H46FNO2 and a molecular weight of 495.72 g/mol. Its IUPAC name is 1-(7-fluoro-5-methyl-2,3-dihydroindol-1-yl)-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one.

Molecular Properties

Compound Name1-(7-fluoro-5-methyl-2,3-dihydroindol-1-yl)-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one
PubChem CID167509672
Molecular FormulaC32H46FNO2
Molecular Weight495.72 g/mol
Exact Mass495.35
IUPAC Name1-(7-fluoro-5-methyl-2,3-dihydroindol-1-yl)-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one
SMILESCc1cc(F)c2c(c1)CCN2C(=O)CCCC1CCC2C3C(O)CC4CCCCC4(C)C3CCC12C
InChIInChI=1S/C32H46FNO2/c1-20-17-21-13-16-34(30(21)26(33)18-20)28(36)9-6-8-22-10-11-24-29-25(12-15-32(22,24)3)31(2)14-5-4-7-23(31)19-27(29)35/h17-18,22-25,27,29,35H,4-16,19H2,1-3H3
InChIKeyRARTWUKXTBBZLE-UHFFFAOYSA-N
XLogP7.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.72
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(7-fluoro-5-methyl-2,3-dihydroindol-1-yl)-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one with MolForge

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Related Compounds

1-[(1R,2S,10S,12S,13R,16R,18R)-16-hydroxy-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-9-yl]ethanone
CID 46871720
(4R)-N-(5-fluoro-2-methylphenyl)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 166630517
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(5-fluoro-2-methylphenyl)pentanamide
CID 166632553
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(5-fluoro-2-methylphenyl)pentanamide
CID 166634731
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(5-fluoro-2-methylphenyl)pentanamide
CID 166636521
(4R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
CID 167510256
(4R)-N-(4-fluoro-2-methylphenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 155522768
(4R)-N-(5-fluoro-2-methylphenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 155556966
(4R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
CID 167509688
(4R)-1-(5-methyl-2,3-dihydroindol-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
CID 167509710
(4R)-N-methyl-N-phenyl-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 167509715
(4R)-1-(4-chloro-2,3-dihydroindol-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
CID 167509910

Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-5-methyl-2,3-dihydroindol-1-yl)-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one?
The IUPAC name of 1-(7-fluoro-5-methyl-2,3-dihydroindol-1-yl)-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one (CID 167509672) is 1-(7-fluoro-5-methyl-2,3-dihydroindol-1-yl)-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one.
What is the SMILES notation for 1-(7-fluoro-5-methyl-2,3-dihydroindol-1-yl)-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one?
The canonical SMILES for 1-(7-fluoro-5-methyl-2,3-dihydroindol-1-yl)-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one is Cc1cc(F)c2c(c1)CCN2C(=O)CCCC1CCC2C3C(O)CC4CCCCC4(C)C3CCC12C.
What is the InChIKey of 1-(7-fluoro-5-methyl-2,3-dihydroindol-1-yl)-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one?
The InChIKey is RARTWUKXTBBZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46FNO2/c1-20-17-21-13-16-34(30(21)26(33)18-20)28(36)9-6-8-22-10-11-24-29-25(12-15-32(22,24)3)31(2)14-5-4-7-23(31)19-27(29)35/h17-18,22-25,27,29,35H,4-16,19H2,1-3H3.
What are the key properties of 1-(7-fluoro-5-methyl-2,3-dihydroindol-1-yl)-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one?
1-(7-fluoro-5-methyl-2,3-dihydroindol-1-yl)-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one has a molecular weight of 495.72 g/mol, XLogP of 7.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-5-methyl-2,3-dihydroindol-1-yl)-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one is sourced from PubChem (CID 167509672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).