(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1-(methoxymethyl)cyclobutyl]methanone

C18H21ClN2O2 — CID 70786279

IUPAC(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1-(methoxymethyl)cyclobutyl]methanone
SMILESCOCC1(C(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)CCC1
InChIInChI=1S/C18H21ClN2O2/c1-23-11-18(6-2-7-18)17(22)21-8-5-16-14(10-21)13-9-12(19)3-4-15(13)20-16/h3-4,9,20H,2,5-8,10-11H2,1H3
InChIKeyMCDNDRWDVDFEGN-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.52
Rot. Bonds3

About (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1-(methoxymethyl)cyclobutyl]methanone

(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1-(methoxymethyl)cyclobutyl]methanone (PubChem CID 70786279) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1-(methoxymethyl)cyclobutyl]methanone.

Molecular Properties

Compound Name(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1-(methoxymethyl)cyclobutyl]methanone
PubChem CID70786279
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1-(methoxymethyl)cyclobutyl]methanone
SMILESCOCC1(C(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)CCC1
InChIInChI=1S/C18H21ClN2O2/c1-23-11-18(6-2-7-18)17(22)21-8-5-16-14(10-21)13-9-12(19)3-4-15(13)20-16/h3-4,9,20H,2,5-8,10-11H2,1H3
InChIKeyMCDNDRWDVDFEGN-UHFFFAOYSA-N
XLogP3.52
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 113089288
1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone
CID 67357282
9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid
CID 90294086
(4R)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-(2-methoxyethyl)pyrrolidin-2-one
CID 94664366
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[(2R)-oxolan-2-yl]methanone
CID 29134715
8-chloro-N-[3-(dimethylamino)-3-oxopropyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 87038727
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-ethyl-1H-pyrazol-3-yl)methanone
CID 87036837
8-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 87038374
1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 55930794
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5,6,7-trimethoxy-1-methylindol-2-yl)methanone
CID 29136888
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(oxolan-3-yl)methanone
CID 70749177

Frequently Asked Questions

What is the IUPAC name of (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1-(methoxymethyl)cyclobutyl]methanone?
The IUPAC name of (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1-(methoxymethyl)cyclobutyl]methanone (CID 70786279) is (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1-(methoxymethyl)cyclobutyl]methanone.
What is the SMILES notation for (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1-(methoxymethyl)cyclobutyl]methanone?
The canonical SMILES for (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1-(methoxymethyl)cyclobutyl]methanone is COCC1(C(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)CCC1.
What is the InChIKey of (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1-(methoxymethyl)cyclobutyl]methanone?
The InChIKey is MCDNDRWDVDFEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-23-11-18(6-2-7-18)17(22)21-8-5-16-14(10-21)13-9-12(19)3-4-15(13)20-16/h3-4,9,20H,2,5-8,10-11H2,1H3.
What are the key properties of (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1-(methoxymethyl)cyclobutyl]methanone?
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1-(methoxymethyl)cyclobutyl]methanone has a molecular weight of 332.83 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1-(methoxymethyl)cyclobutyl]methanone is sourced from PubChem (CID 70786279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).