1-[(4-chlorophenyl)methyl]-5-methoxy-2-methyl-3-(1,1,1-trifluorobutan-2-yl)indole

C21H21ClF3NO — CID 57190002

IUPAC1-[(4-chlorophenyl)methyl]-5-methoxy-2-methyl-3-(1,1,1-trifluorobutan-2-yl)indole
SMILESCCC(c1c(C)n(Cc2ccc(Cl)cc2)c2ccc(OC)cc12)C(F)(F)F
InChIInChI=1S/C21H21ClF3NO/c1-4-18(21(23,24)25)20-13(2)26(12-14-5-7-15(22)8-6-14)19-10-9-16(27-3)11-17(19)20/h5-11,18H,4,12H2,1-3H3
InChIKeyVYCIGBAWVTYUFJ-UHFFFAOYSA-N
MW395.85 g/mol
LogP6.72
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-5-methoxy-2-methyl-3-(1,1,1-trifluorobutan-2-yl)indole

1-[(4-chlorophenyl)methyl]-5-methoxy-2-methyl-3-(1,1,1-trifluorobutan-2-yl)indole (PubChem CID 57190002) has the molecular formula C21H21ClF3NO and a molecular weight of 395.85 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-methoxy-2-methyl-3-(1,1,1-trifluorobutan-2-yl)indole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-methoxy-2-methyl-3-(1,1,1-trifluorobutan-2-yl)indole
PubChem CID57190002
Molecular FormulaC21H21ClF3NO
Molecular Weight395.85 g/mol
Exact Mass395.13
IUPAC Name1-[(4-chlorophenyl)methyl]-5-methoxy-2-methyl-3-(1,1,1-trifluorobutan-2-yl)indole
SMILESCCC(c1c(C)n(Cc2ccc(Cl)cc2)c2ccc(OC)cc12)C(F)(F)F
InChIInChI=1S/C21H21ClF3NO/c1-4-18(21(23,24)25)20-13(2)26(12-14-5-7-15(22)8-6-14)19-10-9-16(27-3)11-17(19)20/h5-11,18H,4,12H2,1-3H3
InChIKeyVYCIGBAWVTYUFJ-UHFFFAOYSA-N
XLogP6.72
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.85
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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[2-(1-Benzyl-5-methoxy-1H-indol-3-yl)-ethyl]-dimethyl-amine
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[2-(5-Methoxy-1-methyl-1H-indol-3-yl)-ethyl]-dimethyl-amine
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17-Methoxy-11,21-dimethyl-11,21-diazatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15(20),16,18-heptaene
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5-(benzyloxy)-1,2-dimethyl-1H-indole
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N-(4-chlorobenzyl)-2-(5-methoxy-1H-indol-3-yl)ethanamine
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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5-methoxy-2-methyl-3-(1,1,1-trifluorobutan-2-yl)indole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-methoxy-2-methyl-3-(1,1,1-trifluorobutan-2-yl)indole (CID 57190002) is 1-[(4-chlorophenyl)methyl]-5-methoxy-2-methyl-3-(1,1,1-trifluorobutan-2-yl)indole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-methoxy-2-methyl-3-(1,1,1-trifluorobutan-2-yl)indole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-methoxy-2-methyl-3-(1,1,1-trifluorobutan-2-yl)indole is CCC(c1c(C)n(Cc2ccc(Cl)cc2)c2ccc(OC)cc12)C(F)(F)F.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-methoxy-2-methyl-3-(1,1,1-trifluorobutan-2-yl)indole?
The InChIKey is VYCIGBAWVTYUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO/c1-4-18(21(23,24)25)20-13(2)26(12-14-5-7-15(22)8-6-14)19-10-9-16(27-3)11-17(19)20/h5-11,18H,4,12H2,1-3H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-methoxy-2-methyl-3-(1,1,1-trifluorobutan-2-yl)indole?
1-[(4-chlorophenyl)methyl]-5-methoxy-2-methyl-3-(1,1,1-trifluorobutan-2-yl)indole has a molecular weight of 395.85 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5-methoxy-2-methyl-3-(1,1,1-trifluorobutan-2-yl)indole is sourced from PubChem (CID 57190002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).