ethene;formaldehyde;5-(3-methylphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole;propane

C32H40F3N3O2 — CID 143656989

IUPACethene;formaldehyde;5-(3-methylphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole;propane
SMILESC=C.C=O.CCC.Cc1cccc(-c2ccc(OCC3CCN(C)CC3)c3[nH]c4ncc(C(F)(F)F)cc4c23)c1
InChIInChI=1S/C26H26F3N3O.C3H8.C2H4.CH2O/c1-16-4-3-5-18(12-16)20-6-7-22(33-15-17-8-10-32(2)11-9-17)24-23(20)21-13-19(26(27,28)29)14-30-25(21)31-24;1-3-2;2*1-2/h3-7,12-14,17H,8-11,15H2,1-2H3,(H,30,31);3H2,1-2H3;1-2H2;1H2
InChIKeyBBTTWEMOCZZWNI-UHFFFAOYSA-N
MW555.69 g/mol
LogP8.46
Rot. Bonds4

About ethene;formaldehyde;5-(3-methylphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole;propane

ethene;formaldehyde;5-(3-methylphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole;propane (PubChem CID 143656989) has the molecular formula C32H40F3N3O2 and a molecular weight of 555.69 g/mol. Its IUPAC name is ethene;formaldehyde;5-(3-methylphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole;propane.

Molecular Properties

Compound Nameethene;formaldehyde;5-(3-methylphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole;propane
PubChem CID143656989
Molecular FormulaC32H40F3N3O2
Molecular Weight555.69 g/mol
Exact Mass555.31
IUPAC Nameethene;formaldehyde;5-(3-methylphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole;propane
SMILESC=C.C=O.CCC.Cc1cccc(-c2ccc(OCC3CCN(C)CC3)c3[nH]c4ncc(C(F)(F)F)cc4c23)c1
InChIInChI=1S/C26H26F3N3O.C3H8.C2H4.CH2O/c1-16-4-3-5-18(12-16)20-6-7-22(33-15-17-8-10-32(2)11-9-17)24-23(20)21-13-19(26(27,28)29)14-30-25(21)31-24;1-3-2;2*1-2/h3-7,12-14,17H,8-11,15H2,1-2H3,(H,30,31);3H2,1-2H3;1-2H2;1H2
InChIKeyBBTTWEMOCZZWNI-UHFFFAOYSA-N
XLogP8.46
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-N-[3-[3-methyl-8-[(1-methylpiperidin-4-yl)methoxy]-9H-pyrido[2,3-b]indol-5-yl]phenyl]formamide
CID 141247930
1-[2-[[3-methyl-5-(3-methylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl]piperidin-4-ol
CID 143656922
3-chloro-5-(3-ethylsulfonylphenyl)-8-(piperidin-4-ylmethoxy)-9H-pyrido[2,3-b]indole
CID 58880183
(6S)-6-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxymethyl]-4-methyl-1,3,2,4-dioxathiazinane 2,2-dioxide
CID 89072171
8-butoxy-5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indole;ethane
CID 143880504
1-[2-[[5-(3-hydroxyphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl]piperidin-4-ol;methoxycyclopropane
CID 143666336
5-(3-cyclopropylsulfinylphenyl)-8-methoxy-3-methyl-9H-pyrido[2,3-b]indole
CID 143656856
2-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol
CID 143666390
(2S)-2-[(5-ethenyl-3-methyl-9H-pyrido[2,3-b]indol-8-yl)oxymethyl]-4-methylmorpholine
CID 143880426
3-chloro-8-(4-ethylcyclohexyl)oxy-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indole
CID 163634591
8-but-3-ynoxy-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole
CID 88587524
4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 67957247

Frequently Asked Questions

What is the IUPAC name of ethene;formaldehyde;5-(3-methylphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole;propane?
The IUPAC name of ethene;formaldehyde;5-(3-methylphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole;propane (CID 143656989) is ethene;formaldehyde;5-(3-methylphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole;propane.
What is the SMILES notation for ethene;formaldehyde;5-(3-methylphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole;propane?
The canonical SMILES for ethene;formaldehyde;5-(3-methylphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole;propane is C=C.C=O.CCC.Cc1cccc(-c2ccc(OCC3CCN(C)CC3)c3[nH]c4ncc(C(F)(F)F)cc4c23)c1.
What is the InChIKey of ethene;formaldehyde;5-(3-methylphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole;propane?
The InChIKey is BBTTWEMOCZZWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O.C3H8.C2H4.CH2O/c1-16-4-3-5-18(12-16)20-6-7-22(33-15-17-8-10-32(2)11-9-17)24-23(20)21-13-19(26(27,28)29)14-30-25(21)31-24;1-3-2;2*1-2/h3-7,12-14,17H,8-11,15H2,1-2H3,(H,30,31);3H2,1-2H3;1-2H2;1H2.
What are the key properties of ethene;formaldehyde;5-(3-methylphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole;propane?
ethene;formaldehyde;5-(3-methylphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole;propane has a molecular weight of 555.69 g/mol, XLogP of 8.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;formaldehyde;5-(3-methylphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole;propane is sourced from PubChem (CID 143656989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).