7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide

C25H23F3N4O2 — CID 66604175

IUPAC7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide
SMILESC[C@@H]1CN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4cccc(C(F)(F)F)c4)nc23)C[C@H](C)O1
InChIInChI=1S/C25H23F3N4O2/c1-13-11-32(12-14(2)34-13)17-6-7-18-21(9-17)31-23-19(24(29)33)10-20(30-22(18)23)15-4-3-5-16(8-15)25(26,27)28/h3-10,13-14,31H,11-12H2,1-2H3,(H2,29,33)/t13-,14+
InChIKeyLDUAMAWCRXJXBI-OKILXGFUSA-N
MW468.48 g/mol
LogP5.11
Rot. Bonds3

About 7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide

7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide (PubChem CID 66604175) has the molecular formula C25H23F3N4O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide.

Molecular Properties

Compound Name7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide
PubChem CID66604175
Molecular FormulaC25H23F3N4O2
Molecular Weight468.48 g/mol
Exact Mass468.18
IUPAC Name7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide
SMILESC[C@@H]1CN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4cccc(C(F)(F)F)c4)nc23)C[C@H](C)O1
InChIInChI=1S/C25H23F3N4O2/c1-13-11-32(12-14(2)34-13)17-6-7-18-21(9-17)31-23-19(24(29)33)10-20(30-22(18)23)15-4-3-5-16(8-15)25(26,27)28/h3-10,13-14,31H,11-12H2,1-2H3,(H2,29,33)/t13-,14+
InChIKeyLDUAMAWCRXJXBI-OKILXGFUSA-N
XLogP5.11
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide?
The IUPAC name of 7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide (CID 66604175) is 7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide.
What is the SMILES notation for 7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide?
The canonical SMILES for 7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide is C[C@@H]1CN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4cccc(C(F)(F)F)c4)nc23)C[C@H](C)O1.
What is the InChIKey of 7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide?
The InChIKey is LDUAMAWCRXJXBI-OKILXGFUSA-N. The full InChI is InChI=1S/C25H23F3N4O2/c1-13-11-32(12-14(2)34-13)17-6-7-18-21(9-17)31-23-19(24(29)33)10-20(30-22(18)23)15-4-3-5-16(8-15)25(26,27)28/h3-10,13-14,31H,11-12H2,1-2H3,(H2,29,33)/t13-,14+.
What are the key properties of 7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide?
7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide has a molecular weight of 468.48 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide is sourced from PubChem (CID 66604175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).