[1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate

C23H29FN2O3 — CID 175245404

IUPAC[1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(COCc1ccccc1)CN1CCc2cc(F)ccc21
InChIInChI=1S/C23H29FN2O3/c1-23(2,3)25-22(27)29-20(16-28-15-17-7-5-4-6-8-17)14-26-12-11-18-13-19(24)9-10-21(18)26/h4-10,13,20H,11-12,14-16H2,1-3H3,(H,25,27)
InChIKeyJWJHIYXVYUKNJP-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.30
Rot. Bonds7

About [1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate

[1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate (PubChem CID 175245404) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is [1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate
PubChem CID175245404
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name[1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(COCc1ccccc1)CN1CCc2cc(F)ccc21
InChIInChI=1S/C23H29FN2O3/c1-23(2,3)25-22(27)29-20(16-28-15-17-7-5-4-6-8-17)14-26-12-11-18-13-19(24)9-10-21(18)26/h4-10,13,20H,11-12,14-16H2,1-3H3,(H,25,27)
InChIKeyJWJHIYXVYUKNJP-UHFFFAOYSA-N
XLogP4.30
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate
CID 175101477
(3S)-3-[[(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid
CID 69194247
N-[(2S)-3-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide
CID 69195896
2-[(1S)-1-(2,4-dichlorophenyl)-2-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]-3,4-difluorobenzamide
CID 140529730
N-[(1R)-1-(2,4-dichlorophenyl)-2-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]furan-2-carboxamide
CID 69196149
[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl] N-[(2S)-1-(benzimidazol-1-yl)-4,4-dimethylpentan-2-yl]carbamate
CID 91115132
1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenylmethoxypropan-2-ol
CID 3804893
N-benzyl-5-fluoro-2,3-dihydroindole-1-carboxamide
CID 110747443
(2S)-2-amino-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]-4,4-dimethylpentanamide
CID 86596746
[(2R)-1-[3-(hydroxymethyl)morpholin-4-yl]-1-oxo-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate
CID 174666378
1-(5-fluoro-2,3-dihydroindol-1-yl)-2-methylpropan-2-amine
CID 120847632
(2R)-2-methyl-3-[1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propanoic acid
CID 118103243

Frequently Asked Questions

What is the IUPAC name of [1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate (CID 175245404) is [1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC(COCc1ccccc1)CN1CCc2cc(F)ccc21.
What is the InChIKey of [1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate?
The InChIKey is JWJHIYXVYUKNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-23(2,3)25-22(27)29-20(16-28-15-17-7-5-4-6-8-17)14-26-12-11-18-13-19(24)9-10-21(18)26/h4-10,13,20H,11-12,14-16H2,1-3H3,(H,25,27).
What are the key properties of [1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate?
[1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate has a molecular weight of 400.49 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 175245404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).