4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide

C21H27N3O4 — CID 42648818

IUPAC4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)CCC(=O)NCC1CCCO1)CC3
InChIInChI=1S/C21H27N3O4/c1-27-14-4-5-18-16(11-14)17-13-24(9-8-19(17)23-18)21(26)7-6-20(25)22-12-15-3-2-10-28-15/h4-5,11,15,23H,2-3,6-10,12-13H2,1H3,(H,22,25)
InChIKeyLURGQNVNEDVWMX-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.14
Rot. Bonds6

About 4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide

4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide (PubChem CID 42648818) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide
PubChem CID42648818
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)CCC(=O)NCC1CCCO1)CC3
InChIInChI=1S/C21H27N3O4/c1-27-14-4-5-18-16(11-14)17-13-24(9-8-19(17)23-18)21(26)7-6-20(25)22-12-15-3-2-10-28-15/h4-5,11,15,23H,2-3,6-10,12-13H2,1H3,(H,22,25)
InChIKeyLURGQNVNEDVWMX-UHFFFAOYSA-N
XLogP2.14
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(oxolan-2-yl)propan-1-one
CID 46970816
N-(furan-2-ylmethyl)-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide
CID 29147936
N-[2-(cyclohexen-1-yl)ethyl]-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide
CID 29147734
N-(2-methoxyphenyl)-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide
CID 45490738
ethyl 4-[[4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoyl]amino]benzoate
CID 29147465
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
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one
CID 42506667
4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-(2-methoxyethyl)-4-oxobutanamide
CID 29132141
2-(2-bromophenyl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089347
(3R)-3-[4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutyl]-1,3-dihydroindol-2-one
CID 51502308
7-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one
CID 71753457
2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 6403093

Frequently Asked Questions

What is the IUPAC name of 4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide?
The IUPAC name of 4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide (CID 42648818) is 4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide.
What is the SMILES notation for 4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide?
The canonical SMILES for 4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide is COc1ccc2[nH]c3c(c2c1)CN(C(=O)CCC(=O)NCC1CCCO1)CC3.
What is the InChIKey of 4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide?
The InChIKey is LURGQNVNEDVWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-27-14-4-5-18-16(11-14)17-13-24(9-8-19(17)23-18)21(26)7-6-20(25)22-12-15-3-2-10-28-15/h4-5,11,15,23H,2-3,6-10,12-13H2,1H3,(H,22,25).
What are the key properties of 4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide?
4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide has a molecular weight of 385.46 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide is sourced from PubChem (CID 42648818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).