2-[5-methoxy-3-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]indol-1-yl]-1-morpholin-4-ylethanone

C23H21F3N4O3 — CID 91167151

IUPAC2-[5-methoxy-3-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]indol-1-yl]-1-morpholin-4-ylethanone
SMILESCOc1ccc2c(c1)c(-c1cc(C(F)(F)F)c3cc[nH]c3n1)cn2CC(=O)N1CCOCC1
InChIInChI=1S/C23H21F3N4O3/c1-32-14-2-3-20-16(10-14)17(12-30(20)13-21(31)29-6-8-33-9-7-29)19-11-18(23(24,25)26)15-4-5-27-22(15)28-19/h2-5,10-12H,6-9,13H2,1H3,(H,27,28)
InChIKeyYNTJFBIROZPISD-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.07
Rot. Bonds4

About 2-[5-methoxy-3-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]indol-1-yl]-1-morpholin-4-ylethanone

2-[5-methoxy-3-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]indol-1-yl]-1-morpholin-4-ylethanone (PubChem CID 91167151) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-[5-methoxy-3-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]indol-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[5-methoxy-3-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]indol-1-yl]-1-morpholin-4-ylethanone
PubChem CID91167151
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name2-[5-methoxy-3-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]indol-1-yl]-1-morpholin-4-ylethanone
SMILESCOc1ccc2c(c1)c(-c1cc(C(F)(F)F)c3cc[nH]c3n1)cn2CC(=O)N1CCOCC1
InChIInChI=1S/C23H21F3N4O3/c1-32-14-2-3-20-16(10-14)17(12-30(20)13-21(31)29-6-8-33-9-7-29)19-11-18(23(24,25)26)15-4-5-27-22(15)28-19/h2-5,10-12H,6-9,13H2,1H3,(H,27,28)
InChIKeyYNTJFBIROZPISD-UHFFFAOYSA-N
XLogP4.07
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-3-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]indol-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[5-methoxy-3-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]indol-1-yl]-1-morpholin-4-ylethanone (CID 91167151) is 2-[5-methoxy-3-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]indol-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[5-methoxy-3-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]indol-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[5-methoxy-3-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]indol-1-yl]-1-morpholin-4-ylethanone is COc1ccc2c(c1)c(-c1cc(C(F)(F)F)c3cc[nH]c3n1)cn2CC(=O)N1CCOCC1.
What is the InChIKey of 2-[5-methoxy-3-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]indol-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is YNTJFBIROZPISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-32-14-2-3-20-16(10-14)17(12-30(20)13-21(31)29-6-8-33-9-7-29)19-11-18(23(24,25)26)15-4-5-27-22(15)28-19/h2-5,10-12H,6-9,13H2,1H3,(H,27,28).
What are the key properties of 2-[5-methoxy-3-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]indol-1-yl]-1-morpholin-4-ylethanone?
2-[5-methoxy-3-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]indol-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 458.44 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-3-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]indol-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 91167151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).