6-chloro-4-(6-iodo-3,3-dimethyl-2H-indol-1-yl)-2,3-dimethylquinoline;4,6-dichloro-2,3-dimethylquinoline;6-iodo-3,3-dimethyl-1,2-dihydroindole

C42H41Cl3I2N4 — CID 158656158

IUPAC6-chloro-4-(6-iodo-3,3-dimethyl-2H-indol-1-yl)-2,3-dimethylquinoline;4,6-dichloro-2,3-dimethylquinoline;6-iodo-3,3-dimethyl-1,2-dihydroindole
SMILESCC1(C)CNc2cc(I)ccc21.Cc1nc2ccc(Cl)cc2c(Cl)c1C.Cc1nc2ccc(Cl)cc2c(N2CC(C)(C)c3ccc(I)cc32)c1C
InChIInChI=1S/C21H20ClIN2.C11H9Cl2N.C10H12IN/c1-12-13(2)24-18-8-5-14(22)9-16(18)20(12)25-11-21(3,4)17-7-6-15(23)10-19(17)25;1-6-7(2)14-10-4-3-8(12)5-9(10)11(6)13;1-10(2)6-12-9-5-7(11)3-4-8(9)10/h5-10H,11H2,1-4H3;3-5H,1-2H3;3-5,12H,6H2,1-2H3
InChIKeyICDWUHSADNQEEE-UHFFFAOYSA-N
MW961.98 g/mol
LogP13.69
Rot. Bonds1

About 6-chloro-4-(6-iodo-3,3-dimethyl-2H-indol-1-yl)-2,3-dimethylquinoline;4,6-dichloro-2,3-dimethylquinoline;6-iodo-3,3-dimethyl-1,2-dihydroindole

6-chloro-4-(6-iodo-3,3-dimethyl-2H-indol-1-yl)-2,3-dimethylquinoline;4,6-dichloro-2,3-dimethylquinoline;6-iodo-3,3-dimethyl-1,2-dihydroindole (PubChem CID 158656158) has the molecular formula C42H41Cl3I2N4 and a molecular weight of 961.98 g/mol. Its IUPAC name is 6-chloro-4-(6-iodo-3,3-dimethyl-2H-indol-1-yl)-2,3-dimethylquinoline;4,6-dichloro-2,3-dimethylquinoline;6-iodo-3,3-dimethyl-1,2-dihydroindole.

Molecular Properties

Compound Name6-chloro-4-(6-iodo-3,3-dimethyl-2H-indol-1-yl)-2,3-dimethylquinoline;4,6-dichloro-2,3-dimethylquinoline;6-iodo-3,3-dimethyl-1,2-dihydroindole
PubChem CID158656158
Molecular FormulaC42H41Cl3I2N4
Molecular Weight961.98 g/mol
Exact Mass960.05
IUPAC Name6-chloro-4-(6-iodo-3,3-dimethyl-2H-indol-1-yl)-2,3-dimethylquinoline;4,6-dichloro-2,3-dimethylquinoline;6-iodo-3,3-dimethyl-1,2-dihydroindole
SMILESCC1(C)CNc2cc(I)ccc21.Cc1nc2ccc(Cl)cc2c(Cl)c1C.Cc1nc2ccc(Cl)cc2c(N2CC(C)(C)c3ccc(I)cc32)c1C
InChIInChI=1S/C21H20ClIN2.C11H9Cl2N.C10H12IN/c1-12-13(2)24-18-8-5-14(22)9-16(18)20(12)25-11-21(3,4)17-7-6-15(23)10-19(17)25;1-6-7(2)14-10-4-3-8(12)5-9(10)11(6)13;1-10(2)6-12-9-5-7(11)3-4-8(9)10/h5-10H,11H2,1-4H3;3-5H,1-2H3;3-5,12H,6H2,1-2H3
InChIKeyICDWUHSADNQEEE-UHFFFAOYSA-N
XLogP13.69
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.98
LogP ≤ 513.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 6-chloro-4-(6-iodo-3,3-dimethyl-2H-indol-1-yl)-2,3-dimethylquinoline;4,6-dichloro-2,3-dimethylquinoline;6-iodo-3,3-dimethyl-1,2-dihydroindole with MolForge

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Related Compounds

6-chloro-N-{8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl}-1,2,3,4-tetrahydroacridin-9-amine
CID 9851127
N,N'-Bis-(6-chloro-1,2,3,4-tetrahydro-acridin-9-yl)-heptane-1,7-diamine
CID 9894056
6-chloro-N-{6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl}-1,2,3,4-tetrahydroacridin-9-amine
CID 23644777
8-[4-[4-(5-chloro-1H-indol-3-yl)butyl]piperazin-1-yl]-1,2,3,4-tetrahydroacridin-9-amine
CID 145962581
N,N'-Bis(3-chloro-9-acridinyl)-1,8-octanediamine
CID 99672
8-Chloro-2-(2-quinolin-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride
CID 54586688
N-[3,7-dichloro-10-(2-pyrrolidin-1-ylethyl)indolo[3,2-b]quinolin-1-yl]-N',N'-diethylethane-1,2-diamine
CID 118728378
N-[3,7-dichloro-10-(2-pyrrolidin-1-ylethyl)indolo[3,2-b]quinolin-1-yl]-N',N'-diethylpropane-1,3-diamine
CID 118728380
3,7-dichloro-N-(3-piperidin-1-ylpropyl)-10-(2-pyrrolidin-1-ylethyl)indolo[3,2-b]quinolin-1-amine
CID 118728381
4-N-[3,7-dichloro-10-(2-pyrrolidin-1-ylethyl)indolo[3,2-b]quinolin-1-yl]-1-N,1-N-diethylpentane-1,4-diamine
CID 118728383
[4-(8-chloro-2,3-dihydro-1H-pyrrolo[3,2-c]quinolin-4-yl)phenyl]methanamine
CID 127038022
N,N'-bis(6-chloro-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine
CID 127049638

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(6-iodo-3,3-dimethyl-2H-indol-1-yl)-2,3-dimethylquinoline;4,6-dichloro-2,3-dimethylquinoline;6-iodo-3,3-dimethyl-1,2-dihydroindole?
The IUPAC name of 6-chloro-4-(6-iodo-3,3-dimethyl-2H-indol-1-yl)-2,3-dimethylquinoline;4,6-dichloro-2,3-dimethylquinoline;6-iodo-3,3-dimethyl-1,2-dihydroindole (CID 158656158) is 6-chloro-4-(6-iodo-3,3-dimethyl-2H-indol-1-yl)-2,3-dimethylquinoline;4,6-dichloro-2,3-dimethylquinoline;6-iodo-3,3-dimethyl-1,2-dihydroindole.
What is the SMILES notation for 6-chloro-4-(6-iodo-3,3-dimethyl-2H-indol-1-yl)-2,3-dimethylquinoline;4,6-dichloro-2,3-dimethylquinoline;6-iodo-3,3-dimethyl-1,2-dihydroindole?
The canonical SMILES for 6-chloro-4-(6-iodo-3,3-dimethyl-2H-indol-1-yl)-2,3-dimethylquinoline;4,6-dichloro-2,3-dimethylquinoline;6-iodo-3,3-dimethyl-1,2-dihydroindole is CC1(C)CNc2cc(I)ccc21.Cc1nc2ccc(Cl)cc2c(Cl)c1C.Cc1nc2ccc(Cl)cc2c(N2CC(C)(C)c3ccc(I)cc32)c1C.
What is the InChIKey of 6-chloro-4-(6-iodo-3,3-dimethyl-2H-indol-1-yl)-2,3-dimethylquinoline;4,6-dichloro-2,3-dimethylquinoline;6-iodo-3,3-dimethyl-1,2-dihydroindole?
The InChIKey is ICDWUHSADNQEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClIN2.C11H9Cl2N.C10H12IN/c1-12-13(2)24-18-8-5-14(22)9-16(18)20(12)25-11-21(3,4)17-7-6-15(23)10-19(17)25;1-6-7(2)14-10-4-3-8(12)5-9(10)11(6)13;1-10(2)6-12-9-5-7(11)3-4-8(9)10/h5-10H,11H2,1-4H3;3-5H,1-2H3;3-5,12H,6H2,1-2H3.
What are the key properties of 6-chloro-4-(6-iodo-3,3-dimethyl-2H-indol-1-yl)-2,3-dimethylquinoline;4,6-dichloro-2,3-dimethylquinoline;6-iodo-3,3-dimethyl-1,2-dihydroindole?
6-chloro-4-(6-iodo-3,3-dimethyl-2H-indol-1-yl)-2,3-dimethylquinoline;4,6-dichloro-2,3-dimethylquinoline;6-iodo-3,3-dimethyl-1,2-dihydroindole has a molecular weight of 961.98 g/mol, XLogP of 13.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(6-iodo-3,3-dimethyl-2H-indol-1-yl)-2,3-dimethylquinoline;4,6-dichloro-2,3-dimethylquinoline;6-iodo-3,3-dimethyl-1,2-dihydroindole is sourced from PubChem (CID 158656158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).