1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone

C18H22N2O2 — CID 42695040

IUPAC1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCc2c(c3ccccc3n2CC2CC2)C1
InChIInChI=1S/C18H22N2O2/c1-22-12-18(21)19-9-8-17-15(11-19)14-4-2-3-5-16(14)20(17)10-13-6-7-13/h2-5,13H,6-12H2,1H3
InChIKeyQUBMPBONXHKSCW-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.58
Rot. Bonds4

About 1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone

1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone (PubChem CID 42695040) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone
PubChem CID42695040
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCc2c(c3ccccc3n2CC2CC2)C1
InChIInChI=1S/C18H22N2O2/c1-22-12-18(21)19-9-8-17-15(11-19)14-4-2-3-5-16(14)20(17)10-13-6-7-13/h2-5,13H,6-12H2,1H3
InChIKeyQUBMPBONXHKSCW-UHFFFAOYSA-N
XLogP2.58
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(cyclopropylmethyl)-N-(3-ethylphenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide
CID 42695129
5-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 130233349
5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 175148722
methyl 5-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)pentanoate
CID 175679386
2-chloro-1-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone
CID 42695028
ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate
CID 25019202
ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate;hydrochloride
CID 146061136
2-[2-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11610221
ethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 25019455
tert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 156776138
1-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone
CID 141242869
(2R)-1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-3-prop-2-enoxypropan-2-ol
CID 93135701

Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
The IUPAC name of 1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone (CID 42695040) is 1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
The canonical SMILES for 1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone is COCC(=O)N1CCc2c(c3ccccc3n2CC2CC2)C1.
What is the InChIKey of 1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
The InChIKey is QUBMPBONXHKSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-22-12-18(21)19-9-8-17-15(11-19)14-4-2-3-5-16(14)20(17)10-13-6-7-13/h2-5,13H,6-12H2,1H3.
What are the key properties of 1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone has a molecular weight of 298.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone is sourced from PubChem (CID 42695040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).