4-chloro-1-(3-chloro-1-phenylpropyl)pyrrolo[2,3-b]pyridine;5-chloro-11-phenyl-1-aza-8-azoniatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-N-methyl-3-phenylpropan-1-amine;methane

C57H55Cl5N9+ — CID 158553596

IUPAC4-chloro-1-(3-chloro-1-phenylpropyl)pyrrolo[2,3-b]pyridine;5-chloro-11-phenyl-1-aza-8-azoniatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-N-methyl-3-phenylpropan-1-amine;methane
SMILESC.CNCCC(c1ccccc1)n1ccc2c(Cl)ccnc21.ClCCC(c1ccccc1)n1ccc2c(Cl)ccnc21.Clc1cc[n+]2c3c1ccn3C(c1ccccc1)CC2.Clc1ccnc2[nH]ccc12
InChIInChI=1S/C17H18ClN3.C16H14Cl2N2.C16H14ClN2.C7H5ClN2.CH4/c1-19-10-8-16(13-5-3-2-4-6-13)21-12-9-14-15(18)7-11-20-17(14)21;17-9-6-15(12-4-2-1-3-5-12)20-11-8-13-14(18)7-10-19-16(13)20;17-14-7-9-18-10-8-15(12-4-2-1-3-5-12)19-11-6-13(14)16(18)19;8-6-2-4-10-7-5(6)1-3-9-7;/h2-7,9,11-12,16,19H,8,10H2,1H3;1-5,7-8,10-11,15H,6,9H2;1-7,9,11,15H,8,10H2;1-4H,(H,9,10);1H4/q;;+1;;
InChIKeyHQAAKPBLJBXEBJ-UHFFFAOYSA-N
MW1043.39 g/mol
LogP15.22
Rot. Bonds10

About 4-chloro-1-(3-chloro-1-phenylpropyl)pyrrolo[2,3-b]pyridine;5-chloro-11-phenyl-1-aza-8-azoniatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-N-methyl-3-phenylpropan-1-amine;methane

4-chloro-1-(3-chloro-1-phenylpropyl)pyrrolo[2,3-b]pyridine;5-chloro-11-phenyl-1-aza-8-azoniatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-N-methyl-3-phenylpropan-1-amine;methane (PubChem CID 158553596) has the molecular formula C57H55Cl5N9+ and a molecular weight of 1043.39 g/mol. Its IUPAC name is 4-chloro-1-(3-chloro-1-phenylpropyl)pyrrolo[2,3-b]pyridine;5-chloro-11-phenyl-1-aza-8-azoniatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-N-methyl-3-phenylpropan-1-amine;methane.

Molecular Properties

Compound Name4-chloro-1-(3-chloro-1-phenylpropyl)pyrrolo[2,3-b]pyridine;5-chloro-11-phenyl-1-aza-8-azoniatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-N-methyl-3-phenylpropan-1-amine;methane
PubChem CID158553596
Molecular FormulaC57H55Cl5N9+
Molecular Weight1043.39 g/mol
Exact Mass1040.30
IUPAC Name4-chloro-1-(3-chloro-1-phenylpropyl)pyrrolo[2,3-b]pyridine;5-chloro-11-phenyl-1-aza-8-azoniatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-N-methyl-3-phenylpropan-1-amine;methane
SMILESC.CNCCC(c1ccccc1)n1ccc2c(Cl)ccnc21.ClCCC(c1ccccc1)n1ccc2c(Cl)ccnc21.Clc1cc[n+]2c3c1ccn3C(c1ccccc1)CC2.Clc1ccnc2[nH]ccc12
InChIInChI=1S/C17H18ClN3.C16H14Cl2N2.C16H14ClN2.C7H5ClN2.CH4/c1-19-10-8-16(13-5-3-2-4-6-13)21-12-9-14-15(18)7-11-20-17(14)21;17-9-6-15(12-4-2-1-3-5-12)20-11-8-13-14(18)7-10-19-16(13)20;17-14-7-9-18-10-8-15(12-4-2-1-3-5-12)19-11-6-13(14)16(18)19;8-6-2-4-10-7-5(6)1-3-9-7;/h2-7,9,11-12,16,19H,8,10H2,1H3;1-5,7-8,10-11,15H,6,9H2;1-7,9,11,15H,8,10H2;1-4H,(H,9,10);1H4/q;;+1;;
InChIKeyHQAAKPBLJBXEBJ-UHFFFAOYSA-N
XLogP15.22
TPSA85.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.39
LogP ≤ 515.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-chloro-1-(3-chloro-1-phenylpropyl)pyrrolo[2,3-b]pyridine;5-chloro-11-phenyl-1-aza-8-azoniatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-N-methyl-3-phenylpropan-1-amine;methane with MolForge

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Related Compounds

bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride
CID 157066621
1-chloro-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole;1,9-dimethyl-4-[(2S)-1-methylpyrrolidin-2-yl]pyrido[3,4-b]indole;1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole;9-methyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyrido[2,3-b]indole;3-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[2,3-b]indole;3-[(2S)-1-methylpyrrolidin-2-yl]-4-(trifluoromethyl)-9H-pyrido[2,3-b]indole
CID 157781785
5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine;6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine;methane
CID 157967749
bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride
CID 159903474
15-Chloro-11-[2-(4-chlorophenyl)ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-chloro-11-[2-(4-fluorophenyl)ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-chloro-11-(2-phenylethyl)-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene
CID 161036220
Disodium;manganese(2+);tetrakis(pyrrolo[2,3-b]pyridin-7-ium-1-ide);toluene
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4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-1-N-(1-cyclohexylpiperidin-4-yl)cyclohexane-1,4-diamine
CID 50939463
4-[(4-chlorophenyl)methyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 68838838
4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;4-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 68868774
4-[(2,3-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;4-[(2,5-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 68902678
4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-N-(1-cyclohexylpiperidin-4-yl)cyclohexane-1,4-diamine
CID 87191388
1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]cyclohexane-1,3-diamine
CID 87191778

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-chloro-1-phenylpropyl)pyrrolo[2,3-b]pyridine;5-chloro-11-phenyl-1-aza-8-azoniatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-N-methyl-3-phenylpropan-1-amine;methane?
The IUPAC name of 4-chloro-1-(3-chloro-1-phenylpropyl)pyrrolo[2,3-b]pyridine;5-chloro-11-phenyl-1-aza-8-azoniatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-N-methyl-3-phenylpropan-1-amine;methane (CID 158553596) is 4-chloro-1-(3-chloro-1-phenylpropyl)pyrrolo[2,3-b]pyridine;5-chloro-11-phenyl-1-aza-8-azoniatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-N-methyl-3-phenylpropan-1-amine;methane.
What is the SMILES notation for 4-chloro-1-(3-chloro-1-phenylpropyl)pyrrolo[2,3-b]pyridine;5-chloro-11-phenyl-1-aza-8-azoniatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-N-methyl-3-phenylpropan-1-amine;methane?
The canonical SMILES for 4-chloro-1-(3-chloro-1-phenylpropyl)pyrrolo[2,3-b]pyridine;5-chloro-11-phenyl-1-aza-8-azoniatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-N-methyl-3-phenylpropan-1-amine;methane is C.CNCCC(c1ccccc1)n1ccc2c(Cl)ccnc21.ClCCC(c1ccccc1)n1ccc2c(Cl)ccnc21.Clc1cc[n+]2c3c1ccn3C(c1ccccc1)CC2.Clc1ccnc2[nH]ccc12.
What is the InChIKey of 4-chloro-1-(3-chloro-1-phenylpropyl)pyrrolo[2,3-b]pyridine;5-chloro-11-phenyl-1-aza-8-azoniatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-N-methyl-3-phenylpropan-1-amine;methane?
The InChIKey is HQAAKPBLJBXEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3.C16H14Cl2N2.C16H14ClN2.C7H5ClN2.CH4/c1-19-10-8-16(13-5-3-2-4-6-13)21-12-9-14-15(18)7-11-20-17(14)21;17-9-6-15(12-4-2-1-3-5-12)20-11-8-13-14(18)7-10-19-16(13)20;17-14-7-9-18-10-8-15(12-4-2-1-3-5-12)19-11-6-13(14)16(18)19;8-6-2-4-10-7-5(6)1-3-9-7;/h2-7,9,11-12,16,19H,8,10H2,1H3;1-5,7-8,10-11,15H,6,9H2;1-7,9,11,15H,8,10H2;1-4H,(H,9,10);1H4/q;;+1;;.
What are the key properties of 4-chloro-1-(3-chloro-1-phenylpropyl)pyrrolo[2,3-b]pyridine;5-chloro-11-phenyl-1-aza-8-azoniatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-N-methyl-3-phenylpropan-1-amine;methane?
4-chloro-1-(3-chloro-1-phenylpropyl)pyrrolo[2,3-b]pyridine;5-chloro-11-phenyl-1-aza-8-azoniatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-N-methyl-3-phenylpropan-1-amine;methane has a molecular weight of 1043.39 g/mol, XLogP of 15.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-chloro-1-phenylpropyl)pyrrolo[2,3-b]pyridine;5-chloro-11-phenyl-1-aza-8-azoniatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-N-methyl-3-phenylpropan-1-amine;methane is sourced from PubChem (CID 158553596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).