1-[2-[[5-(3-hydroxyphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl]piperidin-4-ol;methoxycyclopropane

C29H35N3O4 — CID 143666336

IUPAC1-[2-[[5-(3-hydroxyphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl]piperidin-4-ol;methoxycyclopropane
SMILESCOC1CC1.Cc1cnc2[nH]c3c(OCCN4CCC(O)CC4)ccc(-c4cccc(O)c4)c3c2c1
InChIInChI=1S/C25H27N3O3.C4H8O/c1-16-13-21-23-20(17-3-2-4-19(30)14-17)5-6-22(24(23)27-25(21)26-15-16)31-12-11-28-9-7-18(29)8-10-28;1-5-4-2-3-4/h2-6,13-15,18,29-30H,7-12H2,1H3,(H,26,27);4H,2-3H2,1H3
InChIKeyYIJFDVXJEFHFLO-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.03
Rot. Bonds6

About 1-[2-[[5-(3-hydroxyphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl]piperidin-4-ol;methoxycyclopropane

1-[2-[[5-(3-hydroxyphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl]piperidin-4-ol;methoxycyclopropane (PubChem CID 143666336) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-[2-[[5-(3-hydroxyphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl]piperidin-4-ol;methoxycyclopropane.

Molecular Properties

Compound Name1-[2-[[5-(3-hydroxyphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl]piperidin-4-ol;methoxycyclopropane
PubChem CID143666336
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name1-[2-[[5-(3-hydroxyphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl]piperidin-4-ol;methoxycyclopropane
SMILESCOC1CC1.Cc1cnc2[nH]c3c(OCCN4CCC(O)CC4)ccc(-c4cccc(O)c4)c3c2c1
InChIInChI=1S/C25H27N3O3.C4H8O/c1-16-13-21-23-20(17-3-2-4-19(30)14-17)5-6-22(24(23)27-25(21)26-15-16)31-12-11-28-9-7-18(29)8-10-28;1-5-4-2-3-4/h2-6,13-15,18,29-30H,7-12H2,1H3,(H,26,27);4H,2-3H2,1H3
InChIKeyYIJFDVXJEFHFLO-UHFFFAOYSA-N
XLogP5.03
TPSA90.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(3-hydroxyphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl]piperidin-4-ol;methoxycyclopropane?
The IUPAC name of 1-[2-[[5-(3-hydroxyphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl]piperidin-4-ol;methoxycyclopropane (CID 143666336) is 1-[2-[[5-(3-hydroxyphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl]piperidin-4-ol;methoxycyclopropane.
What is the SMILES notation for 1-[2-[[5-(3-hydroxyphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl]piperidin-4-ol;methoxycyclopropane?
The canonical SMILES for 1-[2-[[5-(3-hydroxyphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl]piperidin-4-ol;methoxycyclopropane is COC1CC1.Cc1cnc2[nH]c3c(OCCN4CCC(O)CC4)ccc(-c4cccc(O)c4)c3c2c1.
What is the InChIKey of 1-[2-[[5-(3-hydroxyphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl]piperidin-4-ol;methoxycyclopropane?
The InChIKey is YIJFDVXJEFHFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3.C4H8O/c1-16-13-21-23-20(17-3-2-4-19(30)14-17)5-6-22(24(23)27-25(21)26-15-16)31-12-11-28-9-7-18(29)8-10-28;1-5-4-2-3-4/h2-6,13-15,18,29-30H,7-12H2,1H3,(H,26,27);4H,2-3H2,1H3.
What are the key properties of 1-[2-[[5-(3-hydroxyphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl]piperidin-4-ol;methoxycyclopropane?
1-[2-[[5-(3-hydroxyphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl]piperidin-4-ol;methoxycyclopropane has a molecular weight of 489.62 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(3-hydroxyphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl]piperidin-4-ol;methoxycyclopropane is sourced from PubChem (CID 143666336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).