tert-butyl 4-[5-[bis(4-chlorophenyl)methyl]-2H-indazol-3-yl]piperidine-1-carboxylate

C30H31Cl2N3O2 — CID 126616779

IUPACtert-butyl 4-[5-[bis(4-chlorophenyl)methyl]-2H-indazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C30H31Cl2N3O2/c1-30(2,3)37-29(36)35-16-14-21(15-17-35)28-25-18-22(8-13-26(25)33-34-28)27(19-4-9-23(31)10-5-19)20-6-11-24(32)12-7-20/h4-13,18,21,27H,14-17H2,1-3H3,(H,33,34)
InChIKeyPHEANVOLZZBJSE-UHFFFAOYSA-N
MW536.50 g/mol
LogP8.16
Rot. Bonds4

About tert-butyl 4-[5-[bis(4-chlorophenyl)methyl]-2H-indazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[bis(4-chlorophenyl)methyl]-2H-indazol-3-yl]piperidine-1-carboxylate (PubChem CID 126616779) has the molecular formula C30H31Cl2N3O2 and a molecular weight of 536.50 g/mol. Its IUPAC name is tert-butyl 4-[5-[bis(4-chlorophenyl)methyl]-2H-indazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[bis(4-chlorophenyl)methyl]-2H-indazol-3-yl]piperidine-1-carboxylate
PubChem CID126616779
Molecular FormulaC30H31Cl2N3O2
Molecular Weight536.50 g/mol
Exact Mass535.18
IUPAC Nametert-butyl 4-[5-[bis(4-chlorophenyl)methyl]-2H-indazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C30H31Cl2N3O2/c1-30(2,3)37-29(36)35-16-14-21(15-17-35)28-25-18-22(8-13-26(25)33-34-28)27(19-4-9-23(31)10-5-19)20-6-11-24(32)12-7-20/h4-13,18,21,27H,14-17H2,1-3H3,(H,33,34)
InChIKeyPHEANVOLZZBJSE-UHFFFAOYSA-N
XLogP8.16
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.50
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[bis(4-chlorophenyl)methyl]-2H-indazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[bis(4-chlorophenyl)methyl]-2H-indazol-3-yl]piperidine-1-carboxylate (CID 126616779) is tert-butyl 4-[5-[bis(4-chlorophenyl)methyl]-2H-indazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[bis(4-chlorophenyl)methyl]-2H-indazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[bis(4-chlorophenyl)methyl]-2H-indazol-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2[nH]nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of tert-butyl 4-[5-[bis(4-chlorophenyl)methyl]-2H-indazol-3-yl]piperidine-1-carboxylate?
The InChIKey is PHEANVOLZZBJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O2/c1-30(2,3)37-29(36)35-16-14-21(15-17-35)28-25-18-22(8-13-26(25)33-34-28)27(19-4-9-23(31)10-5-19)20-6-11-24(32)12-7-20/h4-13,18,21,27H,14-17H2,1-3H3,(H,33,34).
What are the key properties of tert-butyl 4-[5-[bis(4-chlorophenyl)methyl]-2H-indazol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[bis(4-chlorophenyl)methyl]-2H-indazol-3-yl]piperidine-1-carboxylate has a molecular weight of 536.50 g/mol, XLogP of 8.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[bis(4-chlorophenyl)methyl]-2H-indazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126616779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).