N-[2-[(1R)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide

C23H23N5O2 — CID 97278467

IUPACN-[2-[(1R)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1nc2ccccc2n1C
InChIInChI=1S/C23H23N5O2/c1-14(29)24-13-20(30)28-12-11-16-15-7-3-4-8-17(15)25-21(16)22(28)23-26-18-9-5-6-10-19(18)27(23)2/h3-10,22,25H,11-13H2,1-2H3,(H,24,29)/t22-/m1/s1
InChIKeyKIQOSUIBYJHCFC-JOCHJYFZSA-N
MW401.47 g/mol
LogP2.66
Rot. Bonds3

About N-[2-[(1R)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide

N-[2-[(1R)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide (PubChem CID 97278467) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[2-[(1R)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(1R)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide
PubChem CID97278467
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC NameN-[2-[(1R)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1nc2ccccc2n1C
InChIInChI=1S/C23H23N5O2/c1-14(29)24-13-20(30)28-12-11-16-15-7-3-4-8-17(15)25-21(16)22(28)23-26-18-9-5-6-10-19(18)27(23)2/h3-10,22,25H,11-13H2,1-2H3,(H,24,29)/t22-/m1/s1
InChIKeyKIQOSUIBYJHCFC-JOCHJYFZSA-N
XLogP2.66
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.66
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-(1-methylbenzimidazol-2-yl)-2-(3-pyrazol-1-ylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45249611
1-(1-methylbenzimidazol-2-yl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45219038
2-methoxy-5-[[(1S)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenol
CID 42594252
N-[3-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]acetamide
CID 42286089
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide
CID 51088391
3-methyl-N-[2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]butanamide
CID 145281630
1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730443
2-(4-chlorophenoxy)-N-[2-oxo-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]acetamide
CID 42705180
tert-butyl N-[2-[1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate
CID 145281640
2-(4-methylpiperazin-1-yl)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;dihydrochloride
CID 21156229
2,2-dimethyl-N-[2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]propanamide
CID 126738699

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide?
The IUPAC name of N-[2-[(1R)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide (CID 97278467) is N-[2-[(1R)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[2-[(1R)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[2-[(1R)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide is CC(=O)NCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1nc2ccccc2n1C.
What is the InChIKey of N-[2-[(1R)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide?
The InChIKey is KIQOSUIBYJHCFC-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-14(29)24-13-20(30)28-12-11-16-15-7-3-4-8-17(15)25-21(16)22(28)23-26-18-9-5-6-10-19(18)27(23)2/h3-10,22,25H,11-13H2,1-2H3,(H,24,29)/t22-/m1/s1.
What are the key properties of N-[2-[(1R)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide?
N-[2-[(1R)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide has a molecular weight of 401.47 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 97278467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).