8-chloro-5-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C23H25ClN2O3 — CID 50943985

IUPAC8-chloro-5-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCOc1ccc(C2(Cn3c4c(c5cc(Cl)ccc53)CN(C)CC4)OCCO2)cc1
InChIInChI=1S/C23H25ClN2O3/c1-25-10-9-22-20(14-25)19-13-17(24)5-8-21(19)26(22)15-23(28-11-12-29-23)16-3-6-18(27-2)7-4-16/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyIBUAOLAMAOEVNO-UHFFFAOYSA-N
MW412.92 g/mol
LogP4.19
Rot. Bonds4

About 8-chloro-5-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

8-chloro-5-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 50943985) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is 8-chloro-5-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name8-chloro-5-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID50943985
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name8-chloro-5-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCOc1ccc(C2(Cn3c4c(c5cc(Cl)ccc53)CN(C)CC4)OCCO2)cc1
InChIInChI=1S/C23H25ClN2O3/c1-25-10-9-22-20(14-25)19-13-17(24)5-8-21(19)26(22)15-23(28-11-12-29-23)16-3-6-18(27-2)7-4-16/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyIBUAOLAMAOEVNO-UHFFFAOYSA-N
XLogP4.19
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanenitrile
CID 68595185
8-fluoro-5-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 46225027
1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-morpholin-4-ylpropan-2-one
CID 90887102
8-chloro-5-[2-(2,4-dichlorophenyl)-2-methylpropyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 147941472
4-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(4-methoxyphenyl)pentanamide
CID 174646471
2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1-diphenylethanol
CID 59455121
5-[3-(4-methoxyphenyl)prop-2-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 67311953
1-[4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone
CID 157324410
2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)ethanol
CID 87469443

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 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) is 8-chloro-5-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 8-chloro-5-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 8-chloro-5-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is COc1ccc(C2(Cn3c4c(c5cc(Cl)ccc53)CN(C)CC4)OCCO2)cc1.
What is the InChIKey of 8-chloro-5-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is IBUAOLAMAOEVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-25-10-9-22-20(14-25)19-13-17(24)5-8-21(19)26(22)15-23(28-11-12-29-23)16-3-6-18(27-2)7-4-16/h3-8,13H,9-12,14-15H2,1-2H3.
What are the key properties of 8-chloro-5-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
8-chloro-5-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 412.92 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 50943985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).