tert-butyl (4R)-3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate

C41H39Cl2N5O3 — CID 71155524

IUPACtert-butyl (4R)-3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate
SMILESCC(c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)NC2CN(C(=O)OC(C)(C)C)C[C@H]2c2ccccc2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C41H39Cl2N5O3/c1-25(26-15-17-29(42)18-16-26)48-24-44-36(28-13-9-6-10-14-28)38(48)35-31-20-19-30(43)21-33(31)45-37(35)39(49)46-34-23-47(40(50)51-41(2,3)4)22-32(34)27-11-7-5-8-12-27/h5-21,24-25,32,34,45H,22-23H2,1-4H3,(H,46,49)/t25?,32-,34?/m0/s1
InChIKeyRHSCXARPNGSFSE-RBVQTGCJSA-N
MW720.70 g/mol
LogP9.75
Rot. Bonds7

About tert-butyl (4R)-3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate

tert-butyl (4R)-3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate (PubChem CID 71155524) has the molecular formula C41H39Cl2N5O3 and a molecular weight of 720.70 g/mol. Its IUPAC name is tert-butyl (4R)-3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate
PubChem CID71155524
Molecular FormulaC41H39Cl2N5O3
Molecular Weight720.70 g/mol
Exact Mass719.24
IUPAC Nametert-butyl (4R)-3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate
SMILESCC(c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)NC2CN(C(=O)OC(C)(C)C)C[C@H]2c2ccccc2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C41H39Cl2N5O3/c1-25(26-15-17-29(42)18-16-26)48-24-44-36(28-13-9-6-10-14-28)38(48)35-31-20-19-30(43)21-33(31)45-37(35)39(49)46-34-23-47(40(50)51-41(2,3)4)22-32(34)27-11-7-5-8-12-27/h5-21,24-25,32,34,45H,22-23H2,1-4H3,(H,46,49)/t25?,32-,34?/m0/s1
InChIKeyRHSCXARPNGSFSE-RBVQTGCJSA-N
XLogP9.75
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.70
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methylbenzoic acid
CID 71155470
ethyl 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate
CID 77245996
N-(2-benzylpyrazol-3-yl)-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
CID 71155707
1-[3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid
CID 71145045
6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(4-phenylpiperazin-1-yl)-3-pyridinyl]-1H-indole-2-carboxamide
CID 71155822
N-[2-[[(3R)-3-acetamidopiperidin-1-yl]methyl]phenyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
CID 71477306
6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-[(3-hydroxy-2,2-dimethylpropanoyl)amino]piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
CID 71476552
6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-(2-piperidin-3-yloxy-3-pyridinyl)-1H-indole-2-carboxamide
CID 71155665
6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(piperidin-4-ylmethoxy)-3-pyridinyl]-1H-indole-2-carboxamide
CID 71155218
tert-butyl 3-[[12-chloro-9-(4-chlorophenyl)-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate
CID 123977175
6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]-1H-indole-2-carboxamide
CID 123987839
6-chloro-N-[(1S)-2-(4-cyclohexylpiperazin-1-yl)cyclohexyl]-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
CID 71155592

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate (CID 71155524) is tert-butyl (4R)-3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate is CC(c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)NC2CN(C(=O)OC(C)(C)C)C[C@H]2c2ccccc2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of tert-butyl (4R)-3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is RHSCXARPNGSFSE-RBVQTGCJSA-N. The full InChI is InChI=1S/C41H39Cl2N5O3/c1-25(26-15-17-29(42)18-16-26)48-24-44-36(28-13-9-6-10-14-28)38(48)35-31-20-19-30(43)21-33(31)45-37(35)39(49)46-34-23-47(40(50)51-41(2,3)4)22-32(34)27-11-7-5-8-12-27/h5-21,24-25,32,34,45H,22-23H2,1-4H3,(H,46,49)/t25?,32-,34?/m0/s1.
What are the key properties of tert-butyl (4R)-3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate?
tert-butyl (4R)-3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 720.70 g/mol, XLogP of 9.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 71155524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).