tert-butyl 4-[1-[3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]-3-oxopiperazine-1-carboxylate

C45H45Cl3N8O4 — CID 78016087

IUPACtert-butyl 4-[1-[3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]-3-oxopiperazine-1-carboxylate
SMILESCC(c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2N2CCC(N3CCN(C(=O)OC(C)(C)C)CC3=O)CC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C45H45Cl3N8O4/c1-27(32-14-12-29(46)23-34(32)48)56-26-50-39(28-9-6-5-7-10-28)41(56)38-33-15-13-30(47)24-36(33)51-40(38)43(58)52-35-11-8-18-49-42(35)53-19-16-31(17-20-53)55-22-21-54(25-37(55)57)44(59)60-45(2,3)4/h5-15,18,23-24,26-27,31,51H,16-17,19-22,25H2,1-4H3,(H,52,58)
InChIKeyXKJMNGMNTFKPGY-UHFFFAOYSA-N
MW868.27 g/mol
LogP9.96
Rot. Bonds8

About tert-butyl 4-[1-[3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[1-[3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]-3-oxopiperazine-1-carboxylate (PubChem CID 78016087) has the molecular formula C45H45Cl3N8O4 and a molecular weight of 868.27 g/mol. Its IUPAC name is tert-butyl 4-[1-[3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]-3-oxopiperazine-1-carboxylate
PubChem CID78016087
Molecular FormulaC45H45Cl3N8O4
Molecular Weight868.27 g/mol
Exact Mass866.26
IUPAC Nametert-butyl 4-[1-[3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]-3-oxopiperazine-1-carboxylate
SMILESCC(c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2N2CCC(N3CCN(C(=O)OC(C)(C)C)CC3=O)CC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C45H45Cl3N8O4/c1-27(32-14-12-29(46)23-34(32)48)56-26-50-39(28-9-6-5-7-10-28)41(56)38-33-15-13-30(47)24-36(33)51-40(38)43(58)52-35-11-8-18-49-42(35)53-19-16-31(17-20-53)55-22-21-54(25-37(55)57)44(59)60-45(2,3)4/h5-15,18,23-24,26-27,31,51H,16-17,19-22,25H2,1-4H3,(H,52,58)
InChIKeyXKJMNGMNTFKPGY-UHFFFAOYSA-N
XLogP9.96
TPSA128.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.27
LogP ≤ 59.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[1-[3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]-3-oxopiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]-3-oxopiperazine-1-carboxylate (CID 78016087) is tert-butyl 4-[1-[3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]-3-oxopiperazine-1-carboxylate is CC(c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2N2CCC(N3CCN(C(=O)OC(C)(C)C)CC3=O)CC2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of tert-butyl 4-[1-[3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]-3-oxopiperazine-1-carboxylate?
The InChIKey is XKJMNGMNTFKPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45Cl3N8O4/c1-27(32-14-12-29(46)23-34(32)48)56-26-50-39(28-9-6-5-7-10-28)41(56)38-33-15-13-30(47)24-36(33)51-40(38)43(58)52-35-11-8-18-49-42(35)53-19-16-31(17-20-53)55-22-21-54(25-37(55)57)44(59)60-45(2,3)4/h5-15,18,23-24,26-27,31,51H,16-17,19-22,25H2,1-4H3,(H,52,58).
What are the key properties of tert-butyl 4-[1-[3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]-3-oxopiperazine-1-carboxylate?
tert-butyl 4-[1-[3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]-3-oxopiperazine-1-carboxylate has a molecular weight of 868.27 g/mol, XLogP of 9.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 78016087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).