[3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane;3-[[6-[2-(3-chlorophenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)methanamine

C50H56BrCl2N7Si — CID 158186979

IUPAC[3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane;3-[[6-[2-(3-chlorophenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)methanamine
SMILESCC(C)[Si](C(C)C)(C(C)C)n1cc(Cc2ccc(Br)nc2)c2cccnc21.Clc1cccc(CCc2ccc(Cc3c[nH]c4ncccc34)cn2)c1.NCc1cccc(Cl)c1
InChIInChI=1S/C22H30BrN3Si.C21H18ClN3.C7H8ClN/c1-15(2)27(16(3)4,17(5)6)26-14-19(20-8-7-11-24-22(20)26)12-18-9-10-21(23)25-13-18;22-18-4-1-3-15(12-18)6-8-19-9-7-16(13-24-19)11-17-14-25-21-20(17)5-2-10-23-21;8-7-3-1-2-6(4-7)5-9/h7-11,13-17H,12H2,1-6H3;1-5,7,9-10,12-14H,6,8,11H2,(H,23,25);1-4H,5,9H2
InChIKeyFZGKSLNUNOMZBV-UHFFFAOYSA-N
MW933.94 g/mol
LogP13.59
Rot. Bonds12

About [3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane;3-[[6-[2-(3-chlorophenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)methanamine

[3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane;3-[[6-[2-(3-chlorophenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)methanamine (PubChem CID 158186979) has the molecular formula C50H56BrCl2N7Si and a molecular weight of 933.94 g/mol. Its IUPAC name is [3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane;3-[[6-[2-(3-chlorophenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)methanamine.

Molecular Properties

Compound Name[3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane;3-[[6-[2-(3-chlorophenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)methanamine
PubChem CID158186979
Molecular FormulaC50H56BrCl2N7Si
Molecular Weight933.94 g/mol
Exact Mass931.29
IUPAC Name[3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane;3-[[6-[2-(3-chlorophenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)methanamine
SMILESCC(C)[Si](C(C)C)(C(C)C)n1cc(Cc2ccc(Br)nc2)c2cccnc21.Clc1cccc(CCc2ccc(Cc3c[nH]c4ncccc34)cn2)c1.NCc1cccc(Cl)c1
InChIInChI=1S/C22H30BrN3Si.C21H18ClN3.C7H8ClN/c1-15(2)27(16(3)4,17(5)6)26-14-19(20-8-7-11-24-22(20)26)12-18-9-10-21(23)25-13-18;22-18-4-1-3-15(12-18)6-8-19-9-7-16(13-24-19)11-17-14-25-21-20(17)5-2-10-23-21;8-7-3-1-2-6(4-7)5-9/h7-11,13-17H,12H2,1-6H3;1-5,7,9-10,12-14H,6,8,11H2,(H,23,25);1-4H,5,9H2
InChIKeyFZGKSLNUNOMZBV-UHFFFAOYSA-N
XLogP13.59
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.94
LogP ≤ 513.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane;3-[[6-[2-(3-chlorophenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)methanamine?
The IUPAC name of [3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane;3-[[6-[2-(3-chlorophenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)methanamine (CID 158186979) is [3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane;3-[[6-[2-(3-chlorophenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)methanamine.
What is the SMILES notation for [3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane;3-[[6-[2-(3-chlorophenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)methanamine?
The canonical SMILES for [3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane;3-[[6-[2-(3-chlorophenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)methanamine is CC(C)[Si](C(C)C)(C(C)C)n1cc(Cc2ccc(Br)nc2)c2cccnc21.Clc1cccc(CCc2ccc(Cc3c[nH]c4ncccc34)cn2)c1.NCc1cccc(Cl)c1.
What is the InChIKey of [3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane;3-[[6-[2-(3-chlorophenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)methanamine?
The InChIKey is FZGKSLNUNOMZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN3Si.C21H18ClN3.C7H8ClN/c1-15(2)27(16(3)4,17(5)6)26-14-19(20-8-7-11-24-22(20)26)12-18-9-10-21(23)25-13-18;22-18-4-1-3-15(12-18)6-8-19-9-7-16(13-24-19)11-17-14-25-21-20(17)5-2-10-23-21;8-7-3-1-2-6(4-7)5-9/h7-11,13-17H,12H2,1-6H3;1-5,7,9-10,12-14H,6,8,11H2,(H,23,25);1-4H,5,9H2.
What are the key properties of [3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane;3-[[6-[2-(3-chlorophenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)methanamine?
[3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane;3-[[6-[2-(3-chlorophenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)methanamine has a molecular weight of 933.94 g/mol, XLogP of 13.59, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane;3-[[6-[2-(3-chlorophenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)methanamine is sourced from PubChem (CID 158186979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).