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

C32H37FN2O2 — CID 122631796

IUPAC2-(3,4-dimethylphenyl)-1-[[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]-3-methylindol-5-ol
SMILESCc1ccc(-c2c(C)c3cc(O)ccc3n2Cc2ccc(OC[C@H](C)N3CC[C@@H](CF)C3)cc2)cc1C
InChIInChI=1S/C32H37FN2O2/c1-21-5-8-27(15-22(21)2)32-24(4)30-16-28(36)9-12-31(30)35(32)19-25-6-10-29(11-7-25)37-20-23(3)34-14-13-26(17-33)18-34/h5-12,15-16,23,26,36H,13-14,17-20H2,1-4H3/t23-,26-/m0/s1
InChIKeyKUFOGEBUXAUBBS-OZXSUGGESA-N
MW500.66 g/mol
LogP7.05
Rot. Bonds8

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

2-(3,4-dimethylphenyl)-1-[[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]-3-methylindol-5-ol (PubChem CID 122631796) has the molecular formula C32H37FN2O2 and a molecular weight of 500.66 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-1-[[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]-3-methylindol-5-ol.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-1-[[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]-3-methylindol-5-ol
PubChem CID122631796
Molecular FormulaC32H37FN2O2
Molecular Weight500.66 g/mol
Exact Mass500.28
IUPAC Name2-(3,4-dimethylphenyl)-1-[[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]-3-methylindol-5-ol
SMILESCc1ccc(-c2c(C)c3cc(O)ccc3n2Cc2ccc(OC[C@H](C)N3CC[C@@H](CF)C3)cc2)cc1C
InChIInChI=1S/C32H37FN2O2/c1-21-5-8-27(15-22(21)2)32-24(4)30-16-28(36)9-12-31(30)35(32)19-25-6-10-29(11-7-25)37-20-23(3)34-14-13-26(17-33)18-34/h5-12,15-16,23,26,36H,13-14,17-20H2,1-4H3/t23-,26-/m0/s1
InChIKeyKUFOGEBUXAUBBS-OZXSUGGESA-N
XLogP7.05
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 57.05
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-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]-3-methylindol-5-ol?
The IUPAC name of 2-(3,4-dimethylphenyl)-1-[[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]-3-methylindol-5-ol (CID 122631796) is 2-(3,4-dimethylphenyl)-1-[[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]-3-methylindol-5-ol.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-1-[[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]-3-methylindol-5-ol?
The canonical SMILES for 2-(3,4-dimethylphenyl)-1-[[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]-3-methylindol-5-ol is Cc1ccc(-c2c(C)c3cc(O)ccc3n2Cc2ccc(OC[C@H](C)N3CC[C@@H](CF)C3)cc2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-1-[[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]-3-methylindol-5-ol?
The InChIKey is KUFOGEBUXAUBBS-OZXSUGGESA-N. The full InChI is InChI=1S/C32H37FN2O2/c1-21-5-8-27(15-22(21)2)32-24(4)30-16-28(36)9-12-31(30)35(32)19-25-6-10-29(11-7-25)37-20-23(3)34-14-13-26(17-33)18-34/h5-12,15-16,23,26,36H,13-14,17-20H2,1-4H3/t23-,26-/m0/s1.
What are the key properties of 2-(3,4-dimethylphenyl)-1-[[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]-3-methylindol-5-ol?
2-(3,4-dimethylphenyl)-1-[[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]-3-methylindol-5-ol has a molecular weight of 500.66 g/mol, XLogP of 7.05, 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-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]-3-methylindol-5-ol is sourced from PubChem (CID 122631796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).