N-[2-(cyclohexen-1-yl)ethyl]-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide

C24H31N3O3 — CID 29147734

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)CCC(=O)NCCC1=CCCCC1)CC3
InChIInChI=1S/C24H31N3O3/c1-30-18-7-8-21-19(15-18)20-16-27(14-12-22(20)26-21)24(29)10-9-23(28)25-13-11-17-5-3-2-4-6-17/h5,7-8,15,26H,2-4,6,9-14,16H2,1H3,(H,25,28)
InChIKeySBCOUEDFHYVSPN-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.85
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide

N-[2-(cyclohexen-1-yl)ethyl]-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide (PubChem CID 29147734) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide
PubChem CID29147734
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)CCC(=O)NCCC1=CCCCC1)CC3
InChIInChI=1S/C24H31N3O3/c1-30-18-7-8-21-19(15-18)20-16-27(14-12-22(20)26-21)24(29)10-9-23(28)25-13-11-17-5-3-2-4-6-17/h5,7-8,15,26H,2-4,6,9-14,16H2,1H3,(H,25,28)
InChIKeySBCOUEDFHYVSPN-UHFFFAOYSA-N
XLogP3.85
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide
CID 42648818
N-(furan-2-ylmethyl)-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide
CID 29147936
N-(2-methoxyphenyl)-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide
CID 45490738
4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-(2-methoxyethyl)-4-oxobutanamide
CID 29132141
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one
CID 42506667
ethyl 4-[[4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoyl]amino]benzoate
CID 29147465
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]butanediamide
CID 5108050
8-methoxy-N-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 113089350
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(oxolan-2-yl)propan-1-one
CID 46970816
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)-2-(3-methylphenyl)ethanone
CID 113089341
N-[2-(cyclohexen-1-yl)ethyl]-4-(3-methoxyphenyl)-4-oxobutanamide
CID 110407479

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide (CID 29147734) is N-[2-(cyclohexen-1-yl)ethyl]-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide is COc1ccc2[nH]c3c(c2c1)CN(C(=O)CCC(=O)NCCC1=CCCCC1)CC3.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide?
The InChIKey is SBCOUEDFHYVSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-30-18-7-8-21-19(15-18)20-16-27(14-12-22(20)26-21)24(29)10-9-23(28)25-13-11-17-5-3-2-4-6-17/h5,7-8,15,26H,2-4,6,9-14,16H2,1H3,(H,25,28).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide?
N-[2-(cyclohexen-1-yl)ethyl]-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide has a molecular weight of 409.53 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide is sourced from PubChem (CID 29147734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).