(2Z)-1-(1-methyl-2,3-dihydroindol-6-yl)-2-propylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridine;prop-2-enal

C41H36F3N3O2 — CID 144611320

IUPAC(2Z)-1-(1-methyl-2,3-dihydroindol-6-yl)-2-propylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridine;prop-2-enal
SMILESC=CC=O.CC/C=C1/C=Cc2cnc3ccc(-c4ccc(COc5cccc(C(F)(F)F)c5)cc4)cc3c2N1c1ccc2c(c1)N(C)CC2
InChIInChI=1S/C38H32F3N3O.C3H4O/c1-3-5-31-15-13-29-23-42-35-17-14-28(20-34(35)37(29)44(31)32-16-12-27-18-19-43(2)36(27)22-32)26-10-8-25(9-11-26)24-45-33-7-4-6-30(21-33)38(39,40)41;1-2-3-4/h4-17,20-23H,3,18-19,24H2,1-2H3;2-3H,1H2/b31-5-;
InChIKeyYARSLLPJDHBENI-ZOJKLKRBSA-N
MW659.75 g/mol
LogP10.32
Rot. Bonds7

About (2Z)-1-(1-methyl-2,3-dihydroindol-6-yl)-2-propylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridine;prop-2-enal

(2Z)-1-(1-methyl-2,3-dihydroindol-6-yl)-2-propylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridine;prop-2-enal (PubChem CID 144611320) has the molecular formula C41H36F3N3O2 and a molecular weight of 659.75 g/mol. Its IUPAC name is (2Z)-1-(1-methyl-2,3-dihydroindol-6-yl)-2-propylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridine;prop-2-enal.

Molecular Properties

Compound Name(2Z)-1-(1-methyl-2,3-dihydroindol-6-yl)-2-propylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridine;prop-2-enal
PubChem CID144611320
Molecular FormulaC41H36F3N3O2
Molecular Weight659.75 g/mol
Exact Mass659.28
IUPAC Name(2Z)-1-(1-methyl-2,3-dihydroindol-6-yl)-2-propylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridine;prop-2-enal
SMILESC=CC=O.CC/C=C1/C=Cc2cnc3ccc(-c4ccc(COc5cccc(C(F)(F)F)c5)cc4)cc3c2N1c1ccc2c(c1)N(C)CC2
InChIInChI=1S/C38H32F3N3O.C3H4O/c1-3-5-31-15-13-29-23-42-35-17-14-28(20-34(35)37(29)44(31)32-16-12-27-18-19-43(2)36(27)22-32)26-10-8-25(9-11-26)24-45-33-7-4-6-30(21-33)38(39,40)41;1-2-3-4/h4-17,20-23H,3,18-19,24H2,1-2H3;2-3H,1H2/b31-5-;
InChIKeyYARSLLPJDHBENI-ZOJKLKRBSA-N
XLogP10.32
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.75
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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8-(3-Methoxyphenyl)-6-((4-(trifluoromethyl)phenoxy)methyl)quinoline
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Frequently Asked Questions

What is the IUPAC name of (2Z)-1-(1-methyl-2,3-dihydroindol-6-yl)-2-propylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridine;prop-2-enal?
The IUPAC name of (2Z)-1-(1-methyl-2,3-dihydroindol-6-yl)-2-propylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridine;prop-2-enal (CID 144611320) is (2Z)-1-(1-methyl-2,3-dihydroindol-6-yl)-2-propylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridine;prop-2-enal.
What is the SMILES notation for (2Z)-1-(1-methyl-2,3-dihydroindol-6-yl)-2-propylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridine;prop-2-enal?
The canonical SMILES for (2Z)-1-(1-methyl-2,3-dihydroindol-6-yl)-2-propylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridine;prop-2-enal is C=CC=O.CC/C=C1/C=Cc2cnc3ccc(-c4ccc(COc5cccc(C(F)(F)F)c5)cc4)cc3c2N1c1ccc2c(c1)N(C)CC2.
What is the InChIKey of (2Z)-1-(1-methyl-2,3-dihydroindol-6-yl)-2-propylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridine;prop-2-enal?
The InChIKey is YARSLLPJDHBENI-ZOJKLKRBSA-N. The full InChI is InChI=1S/C38H32F3N3O.C3H4O/c1-3-5-31-15-13-29-23-42-35-17-14-28(20-34(35)37(29)44(31)32-16-12-27-18-19-43(2)36(27)22-32)26-10-8-25(9-11-26)24-45-33-7-4-6-30(21-33)38(39,40)41;1-2-3-4/h4-17,20-23H,3,18-19,24H2,1-2H3;2-3H,1H2/b31-5-;.
What are the key properties of (2Z)-1-(1-methyl-2,3-dihydroindol-6-yl)-2-propylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridine;prop-2-enal?
(2Z)-1-(1-methyl-2,3-dihydroindol-6-yl)-2-propylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridine;prop-2-enal has a molecular weight of 659.75 g/mol, XLogP of 10.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-(1-methyl-2,3-dihydroindol-6-yl)-2-propylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridine;prop-2-enal is sourced from PubChem (CID 144611320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).