2-(3,4-dimethylphenyl)-1-[[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]methyl]-3-methylindol-5-ol

C31H35FN2O2 — CID 122631766

IUPAC2-(3,4-dimethylphenyl)-1-[[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]methyl]-3-methylindol-5-ol
SMILESCc1ccc(-c2c(C)c3cc(O)ccc3n2Cc2ccc(OCCN3CC[C@@H](CF)C3)cc2)cc1C
InChIInChI=1S/C31H35FN2O2/c1-21-4-7-26(16-22(21)2)31-23(3)29-17-27(35)8-11-30(29)34(31)20-24-5-9-28(10-6-24)36-15-14-33-13-12-25(18-32)19-33/h4-11,16-17,25,35H,12-15,18-20H2,1-3H3/t25-/m0/s1
InChIKeyFMYBRYKJBYKIQK-VWLOTQADSA-N
MW486.63 g/mol
LogP6.66
Rot. Bonds8

About 2-(3,4-dimethylphenyl)-1-[[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]methyl]-3-methylindol-5-ol

2-(3,4-dimethylphenyl)-1-[[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]methyl]-3-methylindol-5-ol (PubChem CID 122631766) has the molecular formula C31H35FN2O2 and a molecular weight of 486.63 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-1-[[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]methyl]-3-methylindol-5-ol.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-1-[[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]methyl]-3-methylindol-5-ol
PubChem CID122631766
Molecular FormulaC31H35FN2O2
Molecular Weight486.63 g/mol
Exact Mass486.27
IUPAC Name2-(3,4-dimethylphenyl)-1-[[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]methyl]-3-methylindol-5-ol
SMILESCc1ccc(-c2c(C)c3cc(O)ccc3n2Cc2ccc(OCCN3CC[C@@H](CF)C3)cc2)cc1C
InChIInChI=1S/C31H35FN2O2/c1-21-4-7-26(16-22(21)2)31-23(3)29-17-27(35)8-11-30(29)34(31)20-24-5-9-28(10-6-24)36-15-14-33-13-12-25(18-32)19-33/h4-11,16-17,25,35H,12-15,18-20H2,1-3H3/t25-/m0/s1
InChIKeyFMYBRYKJBYKIQK-VWLOTQADSA-N
XLogP6.66
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.63
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-1-[[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]methyl]-3-methylindol-5-ol?
The IUPAC name of 2-(3,4-dimethylphenyl)-1-[[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]methyl]-3-methylindol-5-ol (CID 122631766) is 2-(3,4-dimethylphenyl)-1-[[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]methyl]-3-methylindol-5-ol.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-1-[[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]methyl]-3-methylindol-5-ol?
The canonical SMILES for 2-(3,4-dimethylphenyl)-1-[[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]methyl]-3-methylindol-5-ol is Cc1ccc(-c2c(C)c3cc(O)ccc3n2Cc2ccc(OCCN3CC[C@@H](CF)C3)cc2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-1-[[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]methyl]-3-methylindol-5-ol?
The InChIKey is FMYBRYKJBYKIQK-VWLOTQADSA-N. The full InChI is InChI=1S/C31H35FN2O2/c1-21-4-7-26(16-22(21)2)31-23(3)29-17-27(35)8-11-30(29)34(31)20-24-5-9-28(10-6-24)36-15-14-33-13-12-25(18-32)19-33/h4-11,16-17,25,35H,12-15,18-20H2,1-3H3/t25-/m0/s1.
What are the key properties of 2-(3,4-dimethylphenyl)-1-[[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]methyl]-3-methylindol-5-ol?
2-(3,4-dimethylphenyl)-1-[[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]methyl]-3-methylindol-5-ol has a molecular weight of 486.63 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-1-[[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]methyl]-3-methylindol-5-ol is sourced from PubChem (CID 122631766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).