9-chloro-6-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole

C22H22Cl2N2O2 — CID 143985538

IUPAC9-chloro-6-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESClc1ccc(C2(Cn3c4c(c5cc(Cl)ccc53)CCNCC4)OCCO2)cc1
InChIInChI=1S/C22H22Cl2N2O2/c23-16-3-1-15(2-4-16)22(27-11-12-28-22)14-26-20-6-5-17(24)13-19(20)18-7-9-25-10-8-21(18)26/h1-6,13,25H,7-12,14H2
InChIKeyMPZUXGVXCPHUPX-UHFFFAOYSA-N
MW417.34 g/mol
LogP4.54
Rot. Bonds3

About 9-chloro-6-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole

9-chloro-6-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (PubChem CID 143985538) has the molecular formula C22H22Cl2N2O2 and a molecular weight of 417.34 g/mol. Its IUPAC name is 9-chloro-6-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name9-chloro-6-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
PubChem CID143985538
Molecular FormulaC22H22Cl2N2O2
Molecular Weight417.34 g/mol
Exact Mass416.11
IUPAC Name9-chloro-6-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESClc1ccc(C2(Cn3c4c(c5cc(Cl)ccc53)CCNCC4)OCCO2)cc1
InChIInChI=1S/C22H22Cl2N2O2/c23-16-3-1-15(2-4-16)22(27-11-12-28-22)14-26-20-6-5-17(24)13-19(20)18-7-9-25-10-8-21(18)26/h1-6,13,25H,7-12,14H2
InChIKeyMPZUXGVXCPHUPX-UHFFFAOYSA-N
XLogP4.54
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-chloro-6-[[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 143985533
8-chloro-5-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 50943985
8-chloro-5-[[2-(2-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 50943982
8-chloro-5-[2-(6-methyl-3-pyridinyl)ethyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 123644290
chloromethane;10-chloro-7-(2-quinolin-8-yloxyethyl)-1,2,3,4,5,6-hexahydroazocino[5,4-b]indole
CID 142130600
2-(6-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-1-pyridin-4-ylethanol
CID 118011547
9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 155537477
1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate
CID 70607194
2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethanone
CID 59368241
2-(8-chloro-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylethanol
CID 123338352
(2R)-1-(6-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)hexan-2-ol
CID 100994473
1-(3,6-dichlorocarbazol-9-yl)-3-piperazin-1-ylpropan-2-one
CID 69283365

Frequently Asked Questions

What is the IUPAC name of 9-chloro-6-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The IUPAC name of 9-chloro-6-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (CID 143985538) is 9-chloro-6-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for 9-chloro-6-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for 9-chloro-6-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is Clc1ccc(C2(Cn3c4c(c5cc(Cl)ccc53)CCNCC4)OCCO2)cc1.
What is the InChIKey of 9-chloro-6-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The InChIKey is MPZUXGVXCPHUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O2/c23-16-3-1-15(2-4-16)22(27-11-12-28-22)14-26-20-6-5-17(24)13-19(20)18-7-9-25-10-8-21(18)26/h1-6,13,25H,7-12,14H2.
What are the key properties of 9-chloro-6-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
9-chloro-6-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole has a molecular weight of 417.34 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-6-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 143985538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).