3-[5-[2-[2-methoxyethyl-[(2-methylpyrimidin-5-yl)methyl]amino]ethoxy]-1H-indol-2-yl]-1H-quinolin-2-one

C28H29N5O3 — CID 22668294

IUPAC3-[5-[2-[2-methoxyethyl-[(2-methylpyrimidin-5-yl)methyl]amino]ethoxy]-1H-indol-2-yl]-1H-quinolin-2-one
SMILESCOCCN(CCOc1ccc2[nH]c(-c3cc4ccccc4[nH]c3=O)cc2c1)Cc1cnc(C)nc1
InChIInChI=1S/C28H29N5O3/c1-19-29-16-20(17-30-19)18-33(9-11-35-2)10-12-36-23-7-8-26-22(13-23)15-27(31-26)24-14-21-5-3-4-6-25(21)32-28(24)34/h3-8,13-17,31H,9-12,18H2,1-2H3,(H,32,34)
InChIKeyXDUNSILXDNLGCY-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.30
Rot. Bonds10

About 3-[5-[2-[2-methoxyethyl-[(2-methylpyrimidin-5-yl)methyl]amino]ethoxy]-1H-indol-2-yl]-1H-quinolin-2-one

3-[5-[2-[2-methoxyethyl-[(2-methylpyrimidin-5-yl)methyl]amino]ethoxy]-1H-indol-2-yl]-1H-quinolin-2-one (PubChem CID 22668294) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 3-[5-[2-[2-methoxyethyl-[(2-methylpyrimidin-5-yl)methyl]amino]ethoxy]-1H-indol-2-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[5-[2-[2-methoxyethyl-[(2-methylpyrimidin-5-yl)methyl]amino]ethoxy]-1H-indol-2-yl]-1H-quinolin-2-one
PubChem CID22668294
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name3-[5-[2-[2-methoxyethyl-[(2-methylpyrimidin-5-yl)methyl]amino]ethoxy]-1H-indol-2-yl]-1H-quinolin-2-one
SMILESCOCCN(CCOc1ccc2[nH]c(-c3cc4ccccc4[nH]c3=O)cc2c1)Cc1cnc(C)nc1
InChIInChI=1S/C28H29N5O3/c1-19-29-16-20(17-30-19)18-33(9-11-35-2)10-12-36-23-7-8-26-22(13-23)15-27(31-26)24-14-21-5-3-4-6-25(21)32-28(24)34/h3-8,13-17,31H,9-12,18H2,1-2H3,(H,32,34)
InChIKeyXDUNSILXDNLGCY-UHFFFAOYSA-N
XLogP4.30
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[2-methoxyethyl-[(2-methylpyrimidin-5-yl)methyl]amino]ethoxy]-1H-indol-2-yl]-1H-quinolin-2-one?
The IUPAC name of 3-[5-[2-[2-methoxyethyl-[(2-methylpyrimidin-5-yl)methyl]amino]ethoxy]-1H-indol-2-yl]-1H-quinolin-2-one (CID 22668294) is 3-[5-[2-[2-methoxyethyl-[(2-methylpyrimidin-5-yl)methyl]amino]ethoxy]-1H-indol-2-yl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[5-[2-[2-methoxyethyl-[(2-methylpyrimidin-5-yl)methyl]amino]ethoxy]-1H-indol-2-yl]-1H-quinolin-2-one?
The canonical SMILES for 3-[5-[2-[2-methoxyethyl-[(2-methylpyrimidin-5-yl)methyl]amino]ethoxy]-1H-indol-2-yl]-1H-quinolin-2-one is COCCN(CCOc1ccc2[nH]c(-c3cc4ccccc4[nH]c3=O)cc2c1)Cc1cnc(C)nc1.
What is the InChIKey of 3-[5-[2-[2-methoxyethyl-[(2-methylpyrimidin-5-yl)methyl]amino]ethoxy]-1H-indol-2-yl]-1H-quinolin-2-one?
The InChIKey is XDUNSILXDNLGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-19-29-16-20(17-30-19)18-33(9-11-35-2)10-12-36-23-7-8-26-22(13-23)15-27(31-26)24-14-21-5-3-4-6-25(21)32-28(24)34/h3-8,13-17,31H,9-12,18H2,1-2H3,(H,32,34).
What are the key properties of 3-[5-[2-[2-methoxyethyl-[(2-methylpyrimidin-5-yl)methyl]amino]ethoxy]-1H-indol-2-yl]-1H-quinolin-2-one?
3-[5-[2-[2-methoxyethyl-[(2-methylpyrimidin-5-yl)methyl]amino]ethoxy]-1H-indol-2-yl]-1H-quinolin-2-one has a molecular weight of 483.57 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[2-methoxyethyl-[(2-methylpyrimidin-5-yl)methyl]amino]ethoxy]-1H-indol-2-yl]-1H-quinolin-2-one is sourced from PubChem (CID 22668294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).