1-[4-methyl-5-(2-methyl-1H-indol-5-yl)-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one

C25H23F3N2O2 — CID 58506169

IUPAC1-[4-methyl-5-(2-methyl-1H-indol-5-yl)-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one
SMILESCC1=C(c2ccc3[nH]c(C)cc3c2)N=C(C(=O)CCc2ccc(C(O)C(F)(F)F)cc2)C1
InChIInChI=1S/C25H23F3N2O2/c1-14-11-21(30-23(14)18-8-9-20-19(13-18)12-15(2)29-20)22(31)10-5-16-3-6-17(7-4-16)24(32)25(26,27)28/h3-4,6-9,12-13,24,29,32H,5,10-11H2,1-2H3
InChIKeyBMWQCEOUTAAPDS-UHFFFAOYSA-N
MW440.47 g/mol
LogP5.85
Rot. Bonds6

About 1-[4-methyl-5-(2-methyl-1H-indol-5-yl)-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one

1-[4-methyl-5-(2-methyl-1H-indol-5-yl)-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one (PubChem CID 58506169) has the molecular formula C25H23F3N2O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 1-[4-methyl-5-(2-methyl-1H-indol-5-yl)-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-methyl-5-(2-methyl-1H-indol-5-yl)-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one
PubChem CID58506169
Molecular FormulaC25H23F3N2O2
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name1-[4-methyl-5-(2-methyl-1H-indol-5-yl)-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one
SMILESCC1=C(c2ccc3[nH]c(C)cc3c2)N=C(C(=O)CCc2ccc(C(O)C(F)(F)F)cc2)C1
InChIInChI=1S/C25H23F3N2O2/c1-14-11-21(30-23(14)18-8-9-20-19(13-18)12-15(2)29-20)22(31)10-5-16-3-6-17(7-4-16)24(32)25(26,27)28/h3-4,6-9,12-13,24,29,32H,5,10-11H2,1-2H3
InChIKeyBMWQCEOUTAAPDS-UHFFFAOYSA-N
XLogP5.85
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-methyl-5-(2-methyl-1H-indol-5-yl)-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one with MolForge

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Related Compounds

3-pyridin-4-yl-1-[4-(2-pyridin-4-yl-1H-indol-5-yl)-2-pyridinyl]propan-1-one
CID 58506035
(2-methyl-1H-indol-5-yl)methylcarbamic acid
CID 118078535
2,2-dimethyl-N-[2-(2-methyl-1H-indol-5-yl)ethyl]propanamide
CID 110734611
2-methyl-5-(3-methylbutyl)-1H-indole
CID 135233610
2-methyl-1-(2-methyl-1H-indol-5-yl)propan-2-ol
CID 117204563
(1R)-2,2,2-trifluoro-1-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]ethanol
CID 129388575
1-[4-(3-aminopropyl)phenyl]-2,2,2-trifluoroethanol
CID 69251784
3-[cyclopropyl(methyl)amino]-2-(2-methyl-1H-indol-5-yl)quinoline-6-carboxylic acid
CID 141448054
3-[3,5-bis(trifluoromethyl)phenyl]-1-(5-fluoro-1H-indol-2-yl)propan-1-one
CID 58125888
(2R)-2-chloro-N-[(2-methyl-1H-indol-5-yl)methyl]propanamide
CID 7158869
4-hydroxy-1-[4-[2-(trifluoromethyl)phenyl]phenyl]pentan-3-one
CID 67555749
1-tert-butyl-3-[(2-methyl-1H-indol-5-yl)methyl]urea
CID 110668194

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-5-(2-methyl-1H-indol-5-yl)-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one?
The IUPAC name of 1-[4-methyl-5-(2-methyl-1H-indol-5-yl)-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one (CID 58506169) is 1-[4-methyl-5-(2-methyl-1H-indol-5-yl)-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-methyl-5-(2-methyl-1H-indol-5-yl)-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[4-methyl-5-(2-methyl-1H-indol-5-yl)-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one is CC1=C(c2ccc3[nH]c(C)cc3c2)N=C(C(=O)CCc2ccc(C(O)C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[4-methyl-5-(2-methyl-1H-indol-5-yl)-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one?
The InChIKey is BMWQCEOUTAAPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O2/c1-14-11-21(30-23(14)18-8-9-20-19(13-18)12-15(2)29-20)22(31)10-5-16-3-6-17(7-4-16)24(32)25(26,27)28/h3-4,6-9,12-13,24,29,32H,5,10-11H2,1-2H3.
What are the key properties of 1-[4-methyl-5-(2-methyl-1H-indol-5-yl)-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one?
1-[4-methyl-5-(2-methyl-1H-indol-5-yl)-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one has a molecular weight of 440.47 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-5-(2-methyl-1H-indol-5-yl)-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one is sourced from PubChem (CID 58506169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).