7-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one

C24H22N2O5 — CID 71753457

IUPAC7-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)COc1ccc2c(C)cc(=O)oc2c1)CC3
InChIInChI=1S/C24H22N2O5/c1-14-9-24(28)31-22-11-16(3-5-17(14)22)30-13-23(27)26-8-7-21-19(12-26)18-10-15(29-2)4-6-20(18)25-21/h3-6,9-11,25H,7-8,12-13H2,1-2H3
InChIKeyOLICTQMPOXPKQP-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.56
Rot. Bonds4

About 7-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one

7-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one (PubChem CID 71753457) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 7-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one
PubChem CID71753457
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name7-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)COc1ccc2c(C)cc(=O)oc2c1)CC3
InChIInChI=1S/C24H22N2O5/c1-14-9-24(28)31-22-11-16(3-5-17(14)22)30-13-23(27)26-8-7-21-19(12-26)18-10-15(29-2)4-6-20(18)25-21/h3-6,9-11,25H,7-8,12-13H2,1-2H3
InChIKeyOLICTQMPOXPKQP-UHFFFAOYSA-N
XLogP3.56
TPSA84.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

1-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(4-methylphenoxy)ethanone
CID 113090208
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089341
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(oxolan-2-yl)propan-1-one
CID 46970816
2-(2-bromophenyl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089347
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one
CID 42506667
4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide
CID 42648818
(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
8-methoxy-N-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 113089350
7-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 26817511
7-[2-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 3852542
3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 46969560
7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 9020059

Frequently Asked Questions

What is the IUPAC name of 7-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one (CID 71753457) is 7-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one is COc1ccc2[nH]c3c(c2c1)CN(C(=O)COc1ccc2c(C)cc(=O)oc2c1)CC3.
What is the InChIKey of 7-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one?
The InChIKey is OLICTQMPOXPKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-14-9-24(28)31-22-11-16(3-5-17(14)22)30-13-23(27)26-8-7-21-19(12-26)18-10-15(29-2)4-6-20(18)25-21/h3-6,9-11,25H,7-8,12-13H2,1-2H3.
What are the key properties of 7-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one?
7-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one has a molecular weight of 418.45 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one is sourced from PubChem (CID 71753457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).