1-(5-fluoroindol-1-yl)-4-[(3R)-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]butan-1-one

C31H42FNO2 — CID 167509815

IUPAC1-(5-fluoroindol-1-yl)-4-[(3R)-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]butan-1-one
SMILESCC12CCC3C(CCC4C[C@H](O)CCC43C)C1CCC2CCCC(=O)n1ccc2cc(F)ccc21
InChIInChI=1S/C31H42FNO2/c1-30-16-13-27-25(9-6-22-19-24(34)12-15-31(22,27)2)26(30)10-7-21(30)4-3-5-29(35)33-17-14-20-18-23(32)8-11-28(20)33/h8,11,14,17-18,21-22,24-27,34H,3-7,9-10,12-13,15-16,19H2,1-2H3/t21?,22?,24-,25?,26?,27?,30?,31?/m1/s1
InChIKeyVYXGOVUYDIQIRM-KMCQDKBGSA-N
MW479.68 g/mol
LogP7.61
Rot. Bonds4

About 1-(5-fluoroindol-1-yl)-4-[(3R)-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]butan-1-one

1-(5-fluoroindol-1-yl)-4-[(3R)-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]butan-1-one (PubChem CID 167509815) has the molecular formula C31H42FNO2 and a molecular weight of 479.68 g/mol. Its IUPAC name is 1-(5-fluoroindol-1-yl)-4-[(3R)-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]butan-1-one.

Molecular Properties

Compound Name1-(5-fluoroindol-1-yl)-4-[(3R)-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]butan-1-one
PubChem CID167509815
Molecular FormulaC31H42FNO2
Molecular Weight479.68 g/mol
Exact Mass479.32
IUPAC Name1-(5-fluoroindol-1-yl)-4-[(3R)-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]butan-1-one
SMILESCC12CCC3C(CCC4C[C@H](O)CCC43C)C1CCC2CCCC(=O)n1ccc2cc(F)ccc21
InChIInChI=1S/C31H42FNO2/c1-30-16-13-27-25(9-6-22-19-24(34)12-15-31(22,27)2)26(30)10-7-21(30)4-3-5-29(35)33-17-14-20-18-23(32)8-11-28(20)33/h8,11,14,17-18,21-22,24-27,34H,3-7,9-10,12-13,15-16,19H2,1-2H3/t21?,22?,24-,25?,26?,27?,30?,31?/m1/s1
InChIKeyVYXGOVUYDIQIRM-KMCQDKBGSA-N
XLogP7.61
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.68
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(5-fluoroindol-1-yl)-4-[(3R)-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]butan-1-one with MolForge

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Related Compounds

(2S)-2-[[(4R)-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]pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71718651
UniPR129
CID 91668293
(3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-carbamoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid
CID 137651255
UniPR505
CID 162659261
4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-3a-[4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]piperazine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxo-butanoic acid
CID 162671603
5-[3-(2-aminoethyl)indol-1-yl]pentyl (1R,2R,5S,8R,9R,10R,12R,16R,17S,18S,21S)-16-hydroxy-1,2,17-trimethyl-14-oxo-8,18-bis(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.02,10.05,9.017,21]henicosane-5-carboxylate
CID 168293055
(3S,8R,9S,10R,13S,14S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71734667
UniPR1447
CID 127035199
(2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid
CID 127035714
(2S)-2-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 127036100
(3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid
CID 162643250
(3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid
CID 162646553

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoroindol-1-yl)-4-[(3R)-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]butan-1-one?
The IUPAC name of 1-(5-fluoroindol-1-yl)-4-[(3R)-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]butan-1-one (CID 167509815) is 1-(5-fluoroindol-1-yl)-4-[(3R)-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]butan-1-one.
What is the SMILES notation for 1-(5-fluoroindol-1-yl)-4-[(3R)-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]butan-1-one?
The canonical SMILES for 1-(5-fluoroindol-1-yl)-4-[(3R)-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]butan-1-one is CC12CCC3C(CCC4C[C@H](O)CCC43C)C1CCC2CCCC(=O)n1ccc2cc(F)ccc21.
What is the InChIKey of 1-(5-fluoroindol-1-yl)-4-[(3R)-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]butan-1-one?
The InChIKey is VYXGOVUYDIQIRM-KMCQDKBGSA-N. The full InChI is InChI=1S/C31H42FNO2/c1-30-16-13-27-25(9-6-22-19-24(34)12-15-31(22,27)2)26(30)10-7-21(30)4-3-5-29(35)33-17-14-20-18-23(32)8-11-28(20)33/h8,11,14,17-18,21-22,24-27,34H,3-7,9-10,12-13,15-16,19H2,1-2H3/t21?,22?,24-,25?,26?,27?,30?,31?/m1/s1.
What are the key properties of 1-(5-fluoroindol-1-yl)-4-[(3R)-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]butan-1-one?
1-(5-fluoroindol-1-yl)-4-[(3R)-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]butan-1-one has a molecular weight of 479.68 g/mol, XLogP of 7.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoroindol-1-yl)-4-[(3R)-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]butan-1-one is sourced from PubChem (CID 167509815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).