1-benzylpiperidine-4-carbaldehyde;(1-benzylpiperidin-4-yl)-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol;(5-chloro-4-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane

C58H83Cl2IN6O2Si2 — CID 159390944

IUPAC1-benzylpiperidine-4-carbaldehyde;(1-benzylpiperidin-4-yl)-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol;(5-chloro-4-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane
SMILESCC(C)[Si](C(C)C)(C(C)C)n1ccc2c(C(O)C3CCN(Cc4ccccc4)CC3)c(Cl)cnc21.CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(I)c(Cl)cnc21.O=CC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H42ClN3OSi.C16H24ClIN2Si.C13H17NO/c1-20(2)35(21(3)4,22(5)6)33-17-14-25-27(26(30)18-31-29(25)33)28(34)24-12-15-32(16-13-24)19-23-10-8-7-9-11-23;1-10(2)21(11(3)4,12(5)6)20-8-7-13-15(18)14(17)9-19-16(13)20;15-11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h7-11,14,17-18,20-22,24,28,34H,12-13,15-16,19H2,1-6H3;7-12H,1-6H3;1-5,11,13H,6-10H2
InChIKeyLMCILVPFYZXZTR-UHFFFAOYSA-N
MW1150.32 g/mol
LogP16.07
Rot. Bonds15

About 1-benzylpiperidine-4-carbaldehyde;(1-benzylpiperidin-4-yl)-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol;(5-chloro-4-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane

1-benzylpiperidine-4-carbaldehyde;(1-benzylpiperidin-4-yl)-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol;(5-chloro-4-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane (PubChem CID 159390944) has the molecular formula C58H83Cl2IN6O2Si2 and a molecular weight of 1150.32 g/mol. Its IUPAC name is 1-benzylpiperidine-4-carbaldehyde;(1-benzylpiperidin-4-yl)-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol;(5-chloro-4-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane.

Molecular Properties

Compound Name1-benzylpiperidine-4-carbaldehyde;(1-benzylpiperidin-4-yl)-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol;(5-chloro-4-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane
PubChem CID159390944
Molecular FormulaC58H83Cl2IN6O2Si2
Molecular Weight1150.32 g/mol
Exact Mass1148.45
IUPAC Name1-benzylpiperidine-4-carbaldehyde;(1-benzylpiperidin-4-yl)-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol;(5-chloro-4-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane
SMILESCC(C)[Si](C(C)C)(C(C)C)n1ccc2c(C(O)C3CCN(Cc4ccccc4)CC3)c(Cl)cnc21.CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(I)c(Cl)cnc21.O=CC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H42ClN3OSi.C16H24ClIN2Si.C13H17NO/c1-20(2)35(21(3)4,22(5)6)33-17-14-25-27(26(30)18-31-29(25)33)28(34)24-12-15-32(16-13-24)19-23-10-8-7-9-11-23;1-10(2)21(11(3)4,12(5)6)20-8-7-13-15(18)14(17)9-19-16(13)20;15-11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h7-11,14,17-18,20-22,24,28,34H,12-13,15-16,19H2,1-6H3;7-12H,1-6H3;1-5,11,13H,6-10H2
InChIKeyLMCILVPFYZXZTR-UHFFFAOYSA-N
XLogP16.07
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001150.32
LogP ≤ 516.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzylpiperidine-4-carbaldehyde;(1-benzylpiperidin-4-yl)-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol;(5-chloro-4-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane?
The IUPAC name of 1-benzylpiperidine-4-carbaldehyde;(1-benzylpiperidin-4-yl)-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol;(5-chloro-4-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane (CID 159390944) is 1-benzylpiperidine-4-carbaldehyde;(1-benzylpiperidin-4-yl)-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol;(5-chloro-4-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane.
What is the SMILES notation for 1-benzylpiperidine-4-carbaldehyde;(1-benzylpiperidin-4-yl)-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol;(5-chloro-4-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane?
The canonical SMILES for 1-benzylpiperidine-4-carbaldehyde;(1-benzylpiperidin-4-yl)-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol;(5-chloro-4-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane is CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(C(O)C3CCN(Cc4ccccc4)CC3)c(Cl)cnc21.CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(I)c(Cl)cnc21.O=CC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzylpiperidine-4-carbaldehyde;(1-benzylpiperidin-4-yl)-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol;(5-chloro-4-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane?
The InChIKey is LMCILVPFYZXZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42ClN3OSi.C16H24ClIN2Si.C13H17NO/c1-20(2)35(21(3)4,22(5)6)33-17-14-25-27(26(30)18-31-29(25)33)28(34)24-12-15-32(16-13-24)19-23-10-8-7-9-11-23;1-10(2)21(11(3)4,12(5)6)20-8-7-13-15(18)14(17)9-19-16(13)20;15-11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h7-11,14,17-18,20-22,24,28,34H,12-13,15-16,19H2,1-6H3;7-12H,1-6H3;1-5,11,13H,6-10H2.
What are the key properties of 1-benzylpiperidine-4-carbaldehyde;(1-benzylpiperidin-4-yl)-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol;(5-chloro-4-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane?
1-benzylpiperidine-4-carbaldehyde;(1-benzylpiperidin-4-yl)-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol;(5-chloro-4-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane has a molecular weight of 1150.32 g/mol, XLogP of 16.07, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpiperidine-4-carbaldehyde;(1-benzylpiperidin-4-yl)-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol;(5-chloro-4-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane is sourced from PubChem (CID 159390944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).