1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-amine

C25H31FN2O3 — CID 156805361

IUPAC1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-amine
SMILESCC1(C)OC[C@@H](Cn2c(C(C)(C)COCc3ccccc3)cc3cc(N)c(F)cc32)O1
InChIInChI=1S/C25H31FN2O3/c1-24(2,16-29-14-17-8-6-5-7-9-17)23-11-18-10-21(27)20(26)12-22(18)28(23)13-19-15-30-25(3,4)31-19/h5-12,19H,13-16,27H2,1-4H3/t19-/m1/s1
InChIKeySMXSHOPDSKYTOK-LJQANCHMSA-N
MW426.53 g/mol
LogP5.01
Rot. Bonds7

About 1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-amine

1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-amine (PubChem CID 156805361) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is 1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-amine.

Molecular Properties

Compound Name1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-amine
PubChem CID156805361
Molecular FormulaC25H31FN2O3
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC Name1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-amine
SMILESCC1(C)OC[C@@H](Cn2c(C(C)(C)COCc3ccccc3)cc3cc(N)c(F)cc32)O1
InChIInChI=1S/C25H31FN2O3/c1-24(2,16-29-14-17-8-6-5-7-9-17)23-11-18-10-21(27)20(26)12-22(18)28(23)13-19-15-30-25(3,4)31-19/h5-12,19H,13-16,27H2,1-4H3/t19-/m1/s1
InChIKeySMXSHOPDSKYTOK-LJQANCHMSA-N
XLogP5.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[5-amino-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoroindol-2-yl]-2-methylpropanal;methoxymethylbenzene
CID 142563505
2-[5-amino-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-2-yl]-2-methylpropan-1-ol
CID 121480033
benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]propanoate
CID 58201780
(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
(2,2-dimethyl-1,3-dioxolan-4-yl) (2S)-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylbutanoate
CID 175065870
ethyl 2-[2-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(phenylmethoxymethyl)imidazol-4-yl]-2-methylpropanoate
CID 11712976
(4R,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-amine
CID 101363358
(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-2-ol
CID 10869218
1-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-fluorobenzene-1,2,4-triamine
CID 140767080
(4S)-4-benzyl-2,2-dimethyl-1,3-dioxolane
CID 14271784
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol
CID 140772444
[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-2,3-dimethyl-5-phenylmethoxypentan-2-yl] carbamate
CID 151727457

Frequently Asked Questions

What is the IUPAC name of 1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-amine?
The IUPAC name of 1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-amine (CID 156805361) is 1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-amine.
What is the SMILES notation for 1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-amine?
The canonical SMILES for 1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-amine is CC1(C)OC[C@@H](Cn2c(C(C)(C)COCc3ccccc3)cc3cc(N)c(F)cc32)O1.
What is the InChIKey of 1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-amine?
The InChIKey is SMXSHOPDSKYTOK-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31FN2O3/c1-24(2,16-29-14-17-8-6-5-7-9-17)23-11-18-10-21(27)20(26)12-22(18)28(23)13-19-15-30-25(3,4)31-19/h5-12,19H,13-16,27H2,1-4H3/t19-/m1/s1.
What are the key properties of 1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-amine?
1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-amine has a molecular weight of 426.53 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-amine is sourced from PubChem (CID 156805361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).