2-[3-(4-chlorophenoxy)propyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C21H23ClN2O — CID 10882775

IUPAC2-[3-(4-chlorophenoxy)propyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCn1c2c(c3ccccc31)CN(CCCOc1ccc(Cl)cc1)CC2
InChIInChI=1S/C21H23ClN2O/c1-23-20-6-3-2-5-18(20)19-15-24(13-11-21(19)23)12-4-14-25-17-9-7-16(22)8-10-17/h2-3,5-10H,4,11-15H2,1H3
InChIKeyLGTBVYLCBKIMPZ-UHFFFAOYSA-N
MW354.88 g/mol
LogP4.66
Rot. Bonds5

About 2-[3-(4-chlorophenoxy)propyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

2-[3-(4-chlorophenoxy)propyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 10882775) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is 2-[3-(4-chlorophenoxy)propyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2-[3-(4-chlorophenoxy)propyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID10882775
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name2-[3-(4-chlorophenoxy)propyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCn1c2c(c3ccccc31)CN(CCCOc1ccc(Cl)cc1)CC2
InChIInChI=1S/C21H23ClN2O/c1-23-20-6-3-2-5-18(20)19-15-24(13-11-21(19)23)12-4-14-25-17-9-7-16(22)8-10-17/h2-3,5-10H,4,11-15H2,1H3
InChIKeyLGTBVYLCBKIMPZ-UHFFFAOYSA-N
XLogP4.66
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Hamaline
CID 145927371
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CID 10433084
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CID 3133120
1-(4-Chloro-phenyl)-6-(4-ethoxy-phenyl)-4,5,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine
CID 10000554
5-Chloro-1-(4-fluoro-phenyl)-3-(2-piperidin-1-yl-ethoxy)-1H-indole
CID 10499570
2-(4-Chloro-phenoxymethyl)-1-methyl-3-(2-piperidin-1-yl-ethyl)-1H-indole
CID 10524003
{2-[6-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yloxy]-ethyl}-dimethyl-amine
CID 10544602
2-[(4-Chlorophenoxy)methyl]-1-(2-piperidin-1-ylethyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole
CID 10554658
{2-[5-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yloxy]-ethyl}-dimethyl-amine
CID 10592734
5-Chloro-1-(4-fluoro-phenyl)-3-(2-morpholin-4-yl-ethoxy)-1H-indole
CID 10595604
1''-[2-(4-Chloro-phenoxymethyl)-1-methyl-1H-indol-3-ylmethyl]-[1,4'']bipiperidinyl
CID 10671331
2-(3-Phenoxy-propyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 10892139

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenoxy)propyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2-[3-(4-chlorophenoxy)propyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 10882775) is 2-[3-(4-chlorophenoxy)propyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2-[3-(4-chlorophenoxy)propyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2-[3-(4-chlorophenoxy)propyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is Cn1c2c(c3ccccc31)CN(CCCOc1ccc(Cl)cc1)CC2.
What is the InChIKey of 2-[3-(4-chlorophenoxy)propyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is LGTBVYLCBKIMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O/c1-23-20-6-3-2-5-18(20)19-15-24(13-11-21(19)23)12-4-14-25-17-9-7-16(22)8-10-17/h2-3,5-10H,4,11-15H2,1H3.
What are the key properties of 2-[3-(4-chlorophenoxy)propyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
2-[3-(4-chlorophenoxy)propyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 354.88 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenoxy)propyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 10882775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).