4-chloro-1-(3,3-dimethoxypropyl)indole

C13H16ClNO2 — CID 121393338

IUPAC4-chloro-1-(3,3-dimethoxypropyl)indole
SMILESCOC(CCn1ccc2c(Cl)cccc21)OC
InChIInChI=1S/C13H16ClNO2/c1-16-13(17-2)7-9-15-8-6-10-11(14)4-3-5-12(10)15/h3-6,8,13H,7,9H2,1-2H3
InChIKeyQTBVDMUBTMQWFR-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.30
Rot. Bonds5

About 4-chloro-1-(3,3-dimethoxypropyl)indole

4-chloro-1-(3,3-dimethoxypropyl)indole (PubChem CID 121393338) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-chloro-1-(3,3-dimethoxypropyl)indole.

Molecular Properties

Compound Name4-chloro-1-(3,3-dimethoxypropyl)indole
PubChem CID121393338
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name4-chloro-1-(3,3-dimethoxypropyl)indole
SMILESCOC(CCn1ccc2c(Cl)cccc21)OC
InChIInChI=1S/C13H16ClNO2/c1-16-13(17-2)7-9-15-8-6-10-11(14)4-3-5-12(10)15/h3-6,8,13H,7,9H2,1-2H3
InChIKeyQTBVDMUBTMQWFR-UHFFFAOYSA-N
XLogP3.30
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-chloro-1-(3,3-dimethoxypropyl)indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-1-(2-propoxyethyl)indole
CID 106458079
4-chloro-1-(3-fluoropropyl)indole
CID 116623866
4-chloro-1-[2-(trifluoromethoxy)ethyl]indole
CID 116623860
4-chloro-1-(2-phenoxyethyl)indole
CID 116623510
methyl (2S)-2-[3-(4-chloroindol-1-yl)propanoylamino]propanoate
CID 91641076
1-[2-(4-chloroindol-1-yl)ethyl]pyridin-2-one
CID 116623868
4-chloro-1-[2-(1-methylimidazol-2-yl)ethyl]indole
CID 114531927
4-chloro-1-[2-(trifluoromethylsulfanyl)ethyl]indole
CID 116623592
4-chloro-1-methylindole;ethane
CID 142062846
1-(4-chloroindol-1-yl)-3-(methylamino)propan-2-ol
CID 141278113
4-chloro-1-[(3,5-dimethylphenyl)methyl]indole
CID 116623712
1,3-dichloro-2-(2,2-dimethoxyethoxy)benzene
CID 66224051

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3,3-dimethoxypropyl)indole?
The IUPAC name of 4-chloro-1-(3,3-dimethoxypropyl)indole (CID 121393338) is 4-chloro-1-(3,3-dimethoxypropyl)indole.
What is the SMILES notation for 4-chloro-1-(3,3-dimethoxypropyl)indole?
The canonical SMILES for 4-chloro-1-(3,3-dimethoxypropyl)indole is COC(CCn1ccc2c(Cl)cccc21)OC.
What is the InChIKey of 4-chloro-1-(3,3-dimethoxypropyl)indole?
The InChIKey is QTBVDMUBTMQWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-16-13(17-2)7-9-15-8-6-10-11(14)4-3-5-12(10)15/h3-6,8,13H,7,9H2,1-2H3.
What are the key properties of 4-chloro-1-(3,3-dimethoxypropyl)indole?
4-chloro-1-(3,3-dimethoxypropyl)indole has a molecular weight of 253.73 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3,3-dimethoxypropyl)indole is sourced from PubChem (CID 121393338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).