N-[[4-(3-hydroxyoxiran-2-yl)cyclohexyl]methyl]-1-(quinolin-7-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide

C29H28F3N3O3 — CID 143893739

IUPACN-[[4-(3-hydroxyoxiran-2-yl)cyclohexyl]methyl]-1-(quinolin-7-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide
SMILESO=C(NCC1CCC(C2OC2O)CC1)c1cc(C(F)(F)F)cc2ccn(Cc3ccc4cccnc4c3)c12
InChIInChI=1S/C29H28F3N3O3/c30-29(31,32)22-13-21-9-11-35(16-18-5-6-19-2-1-10-33-24(19)12-18)25(21)23(14-22)27(36)34-15-17-3-7-20(8-4-17)26-28(37)38-26/h1-2,5-6,9-14,17,20,26,28,37H,3-4,7-8,15-16H2,(H,34,36)
InChIKeyXHMKNRKXSXQHBQ-UHFFFAOYSA-N
MW523.56 g/mol
LogP5.51
Rot. Bonds6

About N-[[4-(3-hydroxyoxiran-2-yl)cyclohexyl]methyl]-1-(quinolin-7-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide

N-[[4-(3-hydroxyoxiran-2-yl)cyclohexyl]methyl]-1-(quinolin-7-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide (PubChem CID 143893739) has the molecular formula C29H28F3N3O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is N-[[4-(3-hydroxyoxiran-2-yl)cyclohexyl]methyl]-1-(quinolin-7-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-hydroxyoxiran-2-yl)cyclohexyl]methyl]-1-(quinolin-7-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide
PubChem CID143893739
Molecular FormulaC29H28F3N3O3
Molecular Weight523.56 g/mol
Exact Mass523.21
IUPAC NameN-[[4-(3-hydroxyoxiran-2-yl)cyclohexyl]methyl]-1-(quinolin-7-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide
SMILESO=C(NCC1CCC(C2OC2O)CC1)c1cc(C(F)(F)F)cc2ccn(Cc3ccc4cccnc4c3)c12
InChIInChI=1S/C29H28F3N3O3/c30-29(31,32)22-13-21-9-11-35(16-18-5-6-19-2-1-10-33-24(19)12-18)25(21)23(14-22)27(36)34-15-17-3-7-20(8-4-17)26-28(37)38-26/h1-2,5-6,9-14,17,20,26,28,37H,3-4,7-8,15-16H2,(H,34,36)
InChIKeyXHMKNRKXSXQHBQ-UHFFFAOYSA-N
XLogP5.51
TPSA79.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-hydroxyoxiran-2-yl)cyclohexyl]methyl]-1-(quinolin-7-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide?
The IUPAC name of N-[[4-(3-hydroxyoxiran-2-yl)cyclohexyl]methyl]-1-(quinolin-7-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide (CID 143893739) is N-[[4-(3-hydroxyoxiran-2-yl)cyclohexyl]methyl]-1-(quinolin-7-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide.
What is the SMILES notation for N-[[4-(3-hydroxyoxiran-2-yl)cyclohexyl]methyl]-1-(quinolin-7-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide?
The canonical SMILES for N-[[4-(3-hydroxyoxiran-2-yl)cyclohexyl]methyl]-1-(quinolin-7-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide is O=C(NCC1CCC(C2OC2O)CC1)c1cc(C(F)(F)F)cc2ccn(Cc3ccc4cccnc4c3)c12.
What is the InChIKey of N-[[4-(3-hydroxyoxiran-2-yl)cyclohexyl]methyl]-1-(quinolin-7-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide?
The InChIKey is XHMKNRKXSXQHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O3/c30-29(31,32)22-13-21-9-11-35(16-18-5-6-19-2-1-10-33-24(19)12-18)25(21)23(14-22)27(36)34-15-17-3-7-20(8-4-17)26-28(37)38-26/h1-2,5-6,9-14,17,20,26,28,37H,3-4,7-8,15-16H2,(H,34,36).
What are the key properties of N-[[4-(3-hydroxyoxiran-2-yl)cyclohexyl]methyl]-1-(quinolin-7-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide?
N-[[4-(3-hydroxyoxiran-2-yl)cyclohexyl]methyl]-1-(quinolin-7-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide has a molecular weight of 523.56 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-hydroxyoxiran-2-yl)cyclohexyl]methyl]-1-(quinolin-7-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide is sourced from PubChem (CID 143893739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).