1-cyclobutyl-2-(4-hydroxyphenyl)-6-(2,2,2-trifluoroethoxy)indole-3-carbonitrile;1-cyclopropylethanamine;formaldehyde

C27H30F3N3O3 — CID 143511042

IUPAC1-cyclobutyl-2-(4-hydroxyphenyl)-6-(2,2,2-trifluoroethoxy)indole-3-carbonitrile;1-cyclopropylethanamine;formaldehyde
SMILESC=O.CC(N)C1CC1.N#Cc1c(-c2ccc(O)cc2)n(C2CCC2)c2cc(OCC(F)(F)F)ccc12
InChIInChI=1S/C21H17F3N2O2.C5H11N.CH2O/c22-21(23,24)12-28-16-8-9-17-18(11-25)20(13-4-6-15(27)7-5-13)26(19(17)10-16)14-2-1-3-14;1-4(6)5-2-3-5;1-2/h4-10,14,27H,1-3,12H2;4-5H,2-3,6H2,1H3;1H2
InChIKeyIMZWWTLWEVUHBX-UHFFFAOYSA-N
MW501.55 g/mol
LogP6.11
Rot. Bonds5

About 1-cyclobutyl-2-(4-hydroxyphenyl)-6-(2,2,2-trifluoroethoxy)indole-3-carbonitrile;1-cyclopropylethanamine;formaldehyde

1-cyclobutyl-2-(4-hydroxyphenyl)-6-(2,2,2-trifluoroethoxy)indole-3-carbonitrile;1-cyclopropylethanamine;formaldehyde (PubChem CID 143511042) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is 1-cyclobutyl-2-(4-hydroxyphenyl)-6-(2,2,2-trifluoroethoxy)indole-3-carbonitrile;1-cyclopropylethanamine;formaldehyde.

Molecular Properties

Compound Name1-cyclobutyl-2-(4-hydroxyphenyl)-6-(2,2,2-trifluoroethoxy)indole-3-carbonitrile;1-cyclopropylethanamine;formaldehyde
PubChem CID143511042
Molecular FormulaC27H30F3N3O3
Molecular Weight501.55 g/mol
Exact Mass501.22
IUPAC Name1-cyclobutyl-2-(4-hydroxyphenyl)-6-(2,2,2-trifluoroethoxy)indole-3-carbonitrile;1-cyclopropylethanamine;formaldehyde
SMILESC=O.CC(N)C1CC1.N#Cc1c(-c2ccc(O)cc2)n(C2CCC2)c2cc(OCC(F)(F)F)ccc12
InChIInChI=1S/C21H17F3N2O2.C5H11N.CH2O/c22-21(23,24)12-28-16-8-9-17-18(11-25)20(13-4-6-15(27)7-5-13)26(19(17)10-16)14-2-1-3-14;1-4(6)5-2-3-5;1-2/h4-10,14,27H,1-3,12H2;4-5H,2-3,6H2,1H3;1H2
InChIKeyIMZWWTLWEVUHBX-UHFFFAOYSA-N
XLogP6.11
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-(4-hydroxyphenyl)-6-(2,2,2-trifluoroethoxy)indole-3-carbonitrile;1-cyclopropylethanamine;formaldehyde?
The IUPAC name of 1-cyclobutyl-2-(4-hydroxyphenyl)-6-(2,2,2-trifluoroethoxy)indole-3-carbonitrile;1-cyclopropylethanamine;formaldehyde (CID 143511042) is 1-cyclobutyl-2-(4-hydroxyphenyl)-6-(2,2,2-trifluoroethoxy)indole-3-carbonitrile;1-cyclopropylethanamine;formaldehyde.
What is the SMILES notation for 1-cyclobutyl-2-(4-hydroxyphenyl)-6-(2,2,2-trifluoroethoxy)indole-3-carbonitrile;1-cyclopropylethanamine;formaldehyde?
The canonical SMILES for 1-cyclobutyl-2-(4-hydroxyphenyl)-6-(2,2,2-trifluoroethoxy)indole-3-carbonitrile;1-cyclopropylethanamine;formaldehyde is C=O.CC(N)C1CC1.N#Cc1c(-c2ccc(O)cc2)n(C2CCC2)c2cc(OCC(F)(F)F)ccc12.
What is the InChIKey of 1-cyclobutyl-2-(4-hydroxyphenyl)-6-(2,2,2-trifluoroethoxy)indole-3-carbonitrile;1-cyclopropylethanamine;formaldehyde?
The InChIKey is IMZWWTLWEVUHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O2.C5H11N.CH2O/c22-21(23,24)12-28-16-8-9-17-18(11-25)20(13-4-6-15(27)7-5-13)26(19(17)10-16)14-2-1-3-14;1-4(6)5-2-3-5;1-2/h4-10,14,27H,1-3,12H2;4-5H,2-3,6H2,1H3;1H2.
What are the key properties of 1-cyclobutyl-2-(4-hydroxyphenyl)-6-(2,2,2-trifluoroethoxy)indole-3-carbonitrile;1-cyclopropylethanamine;formaldehyde?
1-cyclobutyl-2-(4-hydroxyphenyl)-6-(2,2,2-trifluoroethoxy)indole-3-carbonitrile;1-cyclopropylethanamine;formaldehyde has a molecular weight of 501.55 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-(4-hydroxyphenyl)-6-(2,2,2-trifluoroethoxy)indole-3-carbonitrile;1-cyclopropylethanamine;formaldehyde is sourced from PubChem (CID 143511042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).