tert-butyl N-[1-[2-[[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-cyanophenyl]piperidin-4-yl]carbamate

C43H40Cl3N7O3 — CID 71145066

IUPACtert-butyl N-[1-[2-[[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-cyanophenyl]piperidin-4-yl]carbamate
SMILESC[C@@H](c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cc(C#N)ccc2N2CCC(NC(=O)OC(C)(C)C)CC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C43H40Cl3N7O3/c1-25(31-13-11-28(44)21-33(31)46)53-24-48-38(27-8-6-5-7-9-27)40(53)37-32-14-12-29(45)22-34(32)50-39(37)41(54)51-35-20-26(23-47)10-15-36(35)52-18-16-30(17-19-52)49-42(55)56-43(2,3)4/h5-15,20-22,24-25,30,50H,16-19H2,1-4H3,(H,49,55)(H,51,54)/t25-/m0/s1
InChIKeyZWVDRPOOKGWJET-VWLOTQADSA-N
MW809.20 g/mol
LogP10.89
Rot. Bonds8

About tert-butyl N-[1-[2-[[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-cyanophenyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-cyanophenyl]piperidin-4-yl]carbamate (PubChem CID 71145066) has the molecular formula C43H40Cl3N7O3 and a molecular weight of 809.20 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-cyanophenyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-cyanophenyl]piperidin-4-yl]carbamate
PubChem CID71145066
Molecular FormulaC43H40Cl3N7O3
Molecular Weight809.20 g/mol
Exact Mass807.23
IUPAC Nametert-butyl N-[1-[2-[[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-cyanophenyl]piperidin-4-yl]carbamate
SMILESC[C@@H](c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cc(C#N)ccc2N2CCC(NC(=O)OC(C)(C)C)CC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C43H40Cl3N7O3/c1-25(31-13-11-28(44)21-33(31)46)53-24-48-38(27-8-6-5-7-9-27)40(53)37-32-14-12-29(45)22-34(32)50-39(37)41(54)51-35-20-26(23-47)10-15-36(35)52-18-16-30(17-19-52)49-42(55)56-43(2,3)4/h5-15,20-22,24-25,30,50H,16-19H2,1-4H3,(H,49,55)(H,51,54)/t25-/m0/s1
InChIKeyZWVDRPOOKGWJET-VWLOTQADSA-N
XLogP10.89
TPSA128.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.20
LogP ≤ 510.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[2-[[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-cyanophenyl]piperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-cyanophenyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-cyanophenyl]piperidin-4-yl]carbamate (CID 71145066) is tert-butyl N-[1-[2-[[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-cyanophenyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-cyanophenyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-cyanophenyl]piperidin-4-yl]carbamate is C[C@@H](c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cc(C#N)ccc2N2CCC(NC(=O)OC(C)(C)C)CC2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of tert-butyl N-[1-[2-[[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-cyanophenyl]piperidin-4-yl]carbamate?
The InChIKey is ZWVDRPOOKGWJET-VWLOTQADSA-N. The full InChI is InChI=1S/C43H40Cl3N7O3/c1-25(31-13-11-28(44)21-33(31)46)53-24-48-38(27-8-6-5-7-9-27)40(53)37-32-14-12-29(45)22-34(32)50-39(37)41(54)51-35-20-26(23-47)10-15-36(35)52-18-16-30(17-19-52)49-42(55)56-43(2,3)4/h5-15,20-22,24-25,30,50H,16-19H2,1-4H3,(H,49,55)(H,51,54)/t25-/m0/s1.
What are the key properties of tert-butyl N-[1-[2-[[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-cyanophenyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-cyanophenyl]piperidin-4-yl]carbamate has a molecular weight of 809.20 g/mol, XLogP of 10.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-cyanophenyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 71145066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).