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

C46H48Cl2N8O4 — CID 78033270

IUPACtert-butyl 2-[[1-[3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2N2CCC(NC(=O)C3CCCN3C(=O)OC(C)(C)C)CC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C46H48Cl2N8O4/c1-28(29-14-16-31(47)17-15-29)56-27-50-39(30-10-6-5-7-11-30)41(56)38-34-19-18-32(48)26-36(34)52-40(38)44(58)53-35-12-8-22-49-42(35)54-24-20-33(21-25-54)51-43(57)37-13-9-23-55(37)45(59)60-46(2,3)4/h5-8,10-12,14-19,22,26-28,33,37,52H,9,13,20-21,23-25H2,1-4H3,(H,51,57)(H,53,58)
InChIKeyRPVHLNBTJLBMCU-UHFFFAOYSA-N
MW847.85 g/mol
LogP9.75
Rot. Bonds9

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

tert-butyl 2-[[1-[3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 78033270) has the molecular formula C46H48Cl2N8O4 and a molecular weight of 847.85 g/mol. Its IUPAC name is tert-butyl 2-[[1-[3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID78033270
Molecular FormulaC46H48Cl2N8O4
Molecular Weight847.85 g/mol
Exact Mass846.32
IUPAC Nametert-butyl 2-[[1-[3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2N2CCC(NC(=O)C3CCCN3C(=O)OC(C)(C)C)CC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C46H48Cl2N8O4/c1-28(29-14-16-31(47)17-15-29)56-27-50-39(30-10-6-5-7-11-30)41(56)38-34-19-18-32(48)26-36(34)52-40(38)44(58)53-35-12-8-22-49-42(35)54-24-20-33(21-25-54)51-43(57)37-13-9-23-55(37)45(59)60-46(2,3)4/h5-8,10-12,14-19,22,26-28,33,37,52H,9,13,20-21,23-25H2,1-4H3,(H,51,57)(H,53,58)
InChIKeyRPVHLNBTJLBMCU-UHFFFAOYSA-N
XLogP9.75
TPSA137.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.85
LogP ≤ 59.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

6-Chloro-3-[1-(4-Chlorobenzyl)-4-Phenyl-1h-Imidazol-5-Yl]-N-[2-(Morpholin-4-Yl)ethyl]-1h-Indole-2-Carboxamide
CID 56951871
N-[(3S)-1-({6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indol-2-yl}carbonyl)pyrrolidin-3-yl]-N,N',N'-trimethylpropane-1,3-diamine
CID 24969086
Ac-His-DPhe(pCl)-Arg-Trp-NH2
CID 25108215
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide
CID 91938075
1-[1-[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]-3-methylimidazolidin-2-one
CID 72188237
1-[1-[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one
CID 89866690
deamino-Phg(4-Cl)-His-Phe-Arg-Trp-NH2
CID 44323029
butanoyl-His-Phe(4-Cl)-Arg-Trp-Gly-NH2
CID 44373177
Ac-Nle4-cyclo(Asp5-His6-D-Phe(4-Cl)-Pro8-Trp9-Lys10)-NH2
CID 44422997
[6-chloro-3-[5-[(4-chlorophenyl)methyl]-3-phenylimidazol-4-yl]-1H-indol-2-yl]-[3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]methanone
CID 90667002
[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indol-2-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 137645614
6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-N-(2-morpholin-4-ylethyl)-1H-indole-2-carboxamide
CID 137646904

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[1-[3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 78033270) is tert-butyl 2-[[1-[3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[1-[3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[1-[3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2N2CCC(NC(=O)C3CCCN3C(=O)OC(C)(C)C)CC2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of tert-butyl 2-[[1-[3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is RPVHLNBTJLBMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48Cl2N8O4/c1-28(29-14-16-31(47)17-15-29)56-27-50-39(30-10-6-5-7-11-30)41(56)38-34-19-18-32(48)26-36(34)52-40(38)44(58)53-35-12-8-22-49-42(35)54-24-20-33(21-25-54)51-43(57)37-13-9-23-55(37)45(59)60-46(2,3)4/h5-8,10-12,14-19,22,26-28,33,37,52H,9,13,20-21,23-25H2,1-4H3,(H,51,57)(H,53,58).
What are the key properties of tert-butyl 2-[[1-[3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[1-[3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 847.85 g/mol, XLogP of 9.75, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 78033270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).