1-(10-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-8-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride

C27H26ClF3N4O2 — CID 66603160

IUPAC1-(10-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-8-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride
SMILESCl.Cn1c2c(c3ccc(-n4ccc(OCc5ccc(C(F)(F)F)nc5)cc4=O)cc31)CN1CCCC1C2
InChIInChI=1S/C27H25F3N4O2.ClH/c1-32-23-12-19(5-6-21(23)22-15-33-9-2-3-18(33)11-24(22)32)34-10-8-20(13-26(34)35)36-16-17-4-7-25(31-14-17)27(28,29)30;/h4-8,10,12-14,18H,2-3,9,11,15-16H2,1H3;1H
InChIKeyRPCVVPMPULURFG-UHFFFAOYSA-N
MW530.98 g/mol
LogP5.26
Rot. Bonds4

About 1-(10-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-8-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride

1-(10-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-8-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride (PubChem CID 66603160) has the molecular formula C27H26ClF3N4O2 and a molecular weight of 530.98 g/mol. Its IUPAC name is 1-(10-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-8-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name1-(10-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-8-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride
PubChem CID66603160
Molecular FormulaC27H26ClF3N4O2
Molecular Weight530.98 g/mol
Exact Mass530.17
IUPAC Name1-(10-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-8-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride
SMILESCl.Cn1c2c(c3ccc(-n4ccc(OCc5ccc(C(F)(F)F)nc5)cc4=O)cc31)CN1CCCC1C2
InChIInChI=1S/C27H25F3N4O2.ClH/c1-32-23-12-19(5-6-21(23)22-15-33-9-2-3-18(33)11-24(22)32)34-10-8-20(13-26(34)35)36-16-17-4-7-25(31-14-17)27(28,29)30;/h4-8,10,12-14,18H,2-3,9,11,15-16H2,1H3;1H
InChIKeyRPCVVPMPULURFG-UHFFFAOYSA-N
XLogP5.26
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.98
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(10-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-8-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride?
The IUPAC name of 1-(10-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-8-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride (CID 66603160) is 1-(10-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-8-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride.
What is the SMILES notation for 1-(10-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-8-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride?
The canonical SMILES for 1-(10-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-8-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride is Cl.Cn1c2c(c3ccc(-n4ccc(OCc5ccc(C(F)(F)F)nc5)cc4=O)cc31)CN1CCCC1C2.
What is the InChIKey of 1-(10-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-8-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride?
The InChIKey is RPCVVPMPULURFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2.ClH/c1-32-23-12-19(5-6-21(23)22-15-33-9-2-3-18(33)11-24(22)32)34-10-8-20(13-26(34)35)36-16-17-4-7-25(31-14-17)27(28,29)30;/h4-8,10,12-14,18H,2-3,9,11,15-16H2,1H3;1H.
What are the key properties of 1-(10-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-8-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride?
1-(10-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-8-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride has a molecular weight of 530.98 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-8-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride is sourced from PubChem (CID 66603160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).