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

C56H51Cl5N9+ — CID 158146605

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

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 (PubChem CID 158146605) has the molecular formula C56H51Cl5N9+ and a molecular weight of 1027.35 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158146605
• Molecular Formula: C56H51Cl5N9+
• Molecular Weight: 1027.35 g/mol
• Exact Mass: 1024.27
• IUPAC Name: 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
• SMILES: CNCCC(c1ccccc1)n1ccc2c(Cl)ccnc21.ClCCC(c1ccccc1)n1ccc2c(Cl)ccnc21.Clc1cc[n+]2c3c1ccn3C(c1ccccc1)CC2.Clc1ccnc2[nH]ccc12
• InChI: InChI=1S/C17H18ClN3.C16H14Cl2N2.C16H14ClN2.C7H5ClN2/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)/q;;+1
• InChIKey: FUPBIRJQPOWXEN-UHFFFAOYSA-N
• XLogP: 14.59
• TPSA: 85.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.35
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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?

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 (CID 158146605) 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.

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?

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 is 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?

The InChIKey is FUPBIRJQPOWXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3.C16H14Cl2N2.C16H14ClN2.C7H5ClN2/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)/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?

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 has a molecular weight of 1027.35 g/mol, XLogP of 14.59, 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 is sourced from PubChem (CID 158146605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).