[1-[(4-chlorophenyl)methyl]indol-3-yl]-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone

C27H23ClN2O4 — CID 53379628

IUPAC[1-[(4-chlorophenyl)methyl]indol-3-yl]-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
SMILESCOc1c2c(cc3c1OCO3)CCN(C(=O)c1cn(Cc3ccc(Cl)cc3)c3ccccc13)C2
InChIInChI=1S/C27H23ClN2O4/c1-32-25-21-14-29(11-10-18(21)12-24-26(25)34-16-33-24)27(31)22-15-30(23-5-3-2-4-20(22)23)13-17-6-8-19(28)9-7-17/h2-9,12,15H,10-11,13-14,16H2,1H3
InChIKeyPHZXLPMFJGUVOF-UHFFFAOYSA-N
MW474.94 g/mol
LogP5.28
Rot. Bonds4

About [1-[(4-chlorophenyl)methyl]indol-3-yl]-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone

[1-[(4-chlorophenyl)methyl]indol-3-yl]-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone (PubChem CID 53379628) has the molecular formula C27H23ClN2O4 and a molecular weight of 474.94 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]indol-3-yl]-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]indol-3-yl]-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
PubChem CID53379628
Molecular FormulaC27H23ClN2O4
Molecular Weight474.94 g/mol
Exact Mass474.13
IUPAC Name[1-[(4-chlorophenyl)methyl]indol-3-yl]-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
SMILESCOc1c2c(cc3c1OCO3)CCN(C(=O)c1cn(Cc3ccc(Cl)cc3)c3ccccc13)C2
InChIInChI=1S/C27H23ClN2O4/c1-32-25-21-14-29(11-10-18(21)12-24-26(25)34-16-33-24)27(31)22-15-30(23-5-3-2-4-20(22)23)13-17-6-8-19(28)9-7-17/h2-9,12,15H,10-11,13-14,16H2,1H3
InChIKeyPHZXLPMFJGUVOF-UHFFFAOYSA-N
XLogP5.28
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.94
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-[(4-chlorophenyl)methyl]indol-3-yl]-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone 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

(1-benzylindol-3-yl)-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
CID 53379828
5-[1-[(4-chlorophenyl)methyl]indol-3-yl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 53379408
(1-benzylindol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 10735404
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-methoxyethyl)indol-3-yl]methanone
CID 71754385
4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide
CID 51371394
bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline);hydrate
CID 71586830
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl chloride
CID 10980477
1-[(4-chlorophenyl)methyl]-N-[2-(3-methoxyphenyl)ethyl]indole-3-carboxamide
CID 166984969
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide
CID 5302284
methyl 1-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]acetyl]piperidine-4-carboxylate
CID 41108918
(1-benzylindol-3-yl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 30662185
1-(4-benzylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione
CID 110173159

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]indol-3-yl]-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone?
The IUPAC name of [1-[(4-chlorophenyl)methyl]indol-3-yl]-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone (CID 53379628) is [1-[(4-chlorophenyl)methyl]indol-3-yl]-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]indol-3-yl]-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]indol-3-yl]-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone is COc1c2c(cc3c1OCO3)CCN(C(=O)c1cn(Cc3ccc(Cl)cc3)c3ccccc13)C2.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]indol-3-yl]-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone?
The InChIKey is PHZXLPMFJGUVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O4/c1-32-25-21-14-29(11-10-18(21)12-24-26(25)34-16-33-24)27(31)22-15-30(23-5-3-2-4-20(22)23)13-17-6-8-19(28)9-7-17/h2-9,12,15H,10-11,13-14,16H2,1H3.
What are the key properties of [1-[(4-chlorophenyl)methyl]indol-3-yl]-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone?
[1-[(4-chlorophenyl)methyl]indol-3-yl]-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone has a molecular weight of 474.94 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]indol-3-yl]-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone is sourced from PubChem (CID 53379628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).