7-[4-(cyclohexylamino)-2-methoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one

C31H33N3O3 — CID 139791485

IUPAC7-[4-(cyclohexylamino)-2-methoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
SMILESCCn1c(C)c(C2(c3ccc(NC4CCCCC4)cc3OC)OC(=O)c3cccnc32)c2ccccc21
InChIInChI=1S/C31H33N3O3/c1-4-34-20(2)28(23-13-8-9-15-26(23)34)31(29-24(30(35)37-31)14-10-18-32-29)25-17-16-22(19-27(25)36-3)33-21-11-6-5-7-12-21/h8-10,13-19,21,33H,4-7,11-12H2,1-3H3
InChIKeyVQZQSSGBPJJTMG-UHFFFAOYSA-N
MW495.62 g/mol
LogP6.58
Rot. Bonds6

About 7-[4-(cyclohexylamino)-2-methoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one

7-[4-(cyclohexylamino)-2-methoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one (PubChem CID 139791485) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 7-[4-(cyclohexylamino)-2-methoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-[4-(cyclohexylamino)-2-methoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
PubChem CID139791485
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name7-[4-(cyclohexylamino)-2-methoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
SMILESCCn1c(C)c(C2(c3ccc(NC4CCCCC4)cc3OC)OC(=O)c3cccnc32)c2ccccc21
InChIInChI=1S/C31H33N3O3/c1-4-34-20(2)28(23-13-8-9-15-26(23)34)31(29-24(30(35)37-31)14-10-18-32-29)25-17-16-22(19-27(25)36-3)33-21-11-6-5-7-12-21/h8-10,13-19,21,33H,4-7,11-12H2,1-3H3
InChIKeyVQZQSSGBPJJTMG-UHFFFAOYSA-N
XLogP6.58
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(cyclohexylamino)-2-methoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
The IUPAC name of 7-[4-(cyclohexylamino)-2-methoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one (CID 139791485) is 7-[4-(cyclohexylamino)-2-methoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-[4-(cyclohexylamino)-2-methoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-[4-(cyclohexylamino)-2-methoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one is CCn1c(C)c(C2(c3ccc(NC4CCCCC4)cc3OC)OC(=O)c3cccnc32)c2ccccc21.
What is the InChIKey of 7-[4-(cyclohexylamino)-2-methoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
The InChIKey is VQZQSSGBPJJTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-4-34-20(2)28(23-13-8-9-15-26(23)34)31(29-24(30(35)37-31)14-10-18-32-29)25-17-16-22(19-27(25)36-3)33-21-11-6-5-7-12-21/h8-10,13-19,21,33H,4-7,11-12H2,1-3H3.
What are the key properties of 7-[4-(cyclohexylamino)-2-methoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
7-[4-(cyclohexylamino)-2-methoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one has a molecular weight of 495.62 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(cyclohexylamino)-2-methoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one is sourced from PubChem (CID 139791485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).