2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]-1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethanone

C26H30FNO5 — CID 58183186

IUPAC2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]-1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethanone
SMILESCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc(O)c(O)c4)CC3)c(F)cc2n1C[C@@H](O)CO
InChIInChI=1S/C26H30FNO5/c1-25(2,3)23-9-16-8-15(19(27)12-20(16)28(23)13-18(30)14-29)10-24(33)26(6-7-26)17-4-5-21(31)22(32)11-17/h4-5,8-9,11-12,18,29-32H,6-7,10,13-14H2,1-3H3/t18-/m1/s1
InChIKeyXQXJZSODEDQWCU-GOSISDBHSA-N
MW455.53 g/mol
LogP3.69
Rot. Bonds7

About 2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]-1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethanone

2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]-1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethanone (PubChem CID 58183186) has the molecular formula C26H30FNO5 and a molecular weight of 455.53 g/mol. Its IUPAC name is 2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]-1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethanone.

Molecular Properties

Compound Name2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]-1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethanone
PubChem CID58183186
Molecular FormulaC26H30FNO5
Molecular Weight455.53 g/mol
Exact Mass455.21
IUPAC Name2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]-1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethanone
SMILESCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc(O)c(O)c4)CC3)c(F)cc2n1C[C@@H](O)CO
InChIInChI=1S/C26H30FNO5/c1-25(2,3)23-9-16-8-15(19(27)12-20(16)28(23)13-18(30)14-29)10-24(33)26(6-7-26)17-4-5-21(31)22(32)11-17/h4-5,8-9,11-12,18,29-32H,6-7,10,13-14H2,1-3H3/t18-/m1/s1
InChIKeyXQXJZSODEDQWCU-GOSISDBHSA-N
XLogP3.69
TPSA102.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]-1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]cyclopropane-1-carboxamide
CID 46199804
2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
CID 161013050
2-[1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
CID 159009520
3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-3-methylbutan-2-one
CID 161050463
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-2-(2-methylbutan-2-yl)indol-5-yl]ethanone
CID 58183272
chloromethane;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]ethanone
CID 123156107
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159884082
N-[2-tert-butyl-1-[(2S)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 59129490
(2R)-1-[5-amino-6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-1-yl]-3-phenylmethoxypropan-2-ol;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]ethanone
CID 123498248
2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
CID 159009525
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2,2-dihydroxyethyl)-6-fluoroindol-5-yl]cyclopropane-1-carboxamide
CID 130193821
2-[2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2S)-2,3,3-trideuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
CID 159009526

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]-1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethanone?
The IUPAC name of 2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]-1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethanone (CID 58183186) is 2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]-1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethanone.
What is the SMILES notation for 2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]-1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethanone?
The canonical SMILES for 2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]-1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethanone is CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc(O)c(O)c4)CC3)c(F)cc2n1C[C@@H](O)CO.
What is the InChIKey of 2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]-1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethanone?
The InChIKey is XQXJZSODEDQWCU-GOSISDBHSA-N. The full InChI is InChI=1S/C26H30FNO5/c1-25(2,3)23-9-16-8-15(19(27)12-20(16)28(23)13-18(30)14-29)10-24(33)26(6-7-26)17-4-5-21(31)22(32)11-17/h4-5,8-9,11-12,18,29-32H,6-7,10,13-14H2,1-3H3/t18-/m1/s1.
What are the key properties of 2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]-1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethanone?
2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]-1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethanone has a molecular weight of 455.53 g/mol, XLogP of 3.69, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]-1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethanone is sourced from PubChem (CID 58183186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).