1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one

C23H26N2O — CID 42883294

IUPAC1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCc2c(c3ccccc3n2Cc2ccccc2)C1
InChIInChI=1S/C23H26N2O/c1-23(2,3)22(26)24-14-13-21-19(16-24)18-11-7-8-12-20(18)25(21)15-17-9-5-4-6-10-17/h4-12H,13-16H2,1-3H3
InChIKeyYIPDHJNYAOWNBE-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.62
Rot. Bonds2

About 1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one

1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 42883294) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
PubChem CID42883294
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCc2c(c3ccccc3n2Cc2ccccc2)C1
InChIInChI=1S/C23H26N2O/c1-23(2,3)22(26)24-14-13-21-19(16-24)18-11-7-8-12-20(18)25(21)15-17-9-5-4-6-10-17/h4-12H,13-16H2,1-3H3
InChIKeyYIPDHJNYAOWNBE-UHFFFAOYSA-N
XLogP4.62
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

5-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 130233349
ethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 25019455
5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 175148722
2-[2-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11610221
2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 11501456
tert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 156776138
9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid
CID 90878202
5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-2,6-disulfonic acid
CID 52993145
N-[(4-methoxyphenyl)methyl]-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide
CID 154688280
N-[(3-fluorophenyl)methyl]-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide
CID 154688196
2-chloro-1-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone
CID 42695028
9-benzyl-N-(3-methylphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide
CID 18788163

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one (CID 42883294) is 1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCc2c(c3ccccc3n2Cc2ccccc2)C1.
What is the InChIKey of 1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is YIPDHJNYAOWNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O/c1-23(2,3)22(26)24-14-13-21-19(16-24)18-11-7-8-12-20(18)25(21)15-17-9-5-4-6-10-17/h4-12H,13-16H2,1-3H3.
What are the key properties of 1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one?
1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 346.47 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 42883294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).