2-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate

C54H64FN9O9S2 — CID 136948575

IUPAC2-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate
SMILESCCN(CC)CCN(C(=O)OCCSSCCOC(=O)N1CCC(CCn2ccc3cc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)ccc32)CC1)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIInChI=1S/C54H64FN9O9S2/c1-7-60(8-2)21-22-63(51(68)48-33(5)44(56-34(48)6)30-41-40-28-37(55)9-11-43(40)57-50(41)67)54(71)73-24-26-75-74-25-23-72-53(70)62-18-14-35(15-19-62)13-17-61-20-16-36-27-38(10-12-45(36)61)64-49(58-59-52(64)69)42-29-39(32(3)4)46(65)31-47(42)66/h9-12,16,20,27-32,35,56,65-66H,7-8,13-15,17-19,21-26H2,1-6H3,(H,57,67)(H,59,69)/b41-30-
InChIKeyRLVUSGAOXNMUSS-CTYAKMLPSA-N
MW1066.29 g/mol
LogP9.53
Rot. Bonds20

About 2-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate

2-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 136948575) has the molecular formula C54H64FN9O9S2 and a molecular weight of 1066.29 g/mol. Its IUPAC name is 2-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID136948575
Molecular FormulaC54H64FN9O9S2
Molecular Weight1066.29 g/mol
Exact Mass1065.43
IUPAC Name2-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate
SMILESCCN(CC)CCN(C(=O)OCCSSCCOC(=O)N1CCC(CCn2ccc3cc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)ccc32)CC1)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIInChI=1S/C54H64FN9O9S2/c1-7-60(8-2)21-22-63(51(68)48-33(5)44(56-34(48)6)30-41-40-28-37(55)9-11-43(40)57-50(41)67)54(71)73-24-26-75-74-25-23-72-53(70)62-18-14-35(15-19-62)13-17-61-20-16-36-27-38(10-12-45(36)61)64-49(58-59-52(64)69)42-29-39(32(3)4)46(65)31-47(42)66/h9-12,16,20,27-32,35,56,65-66H,7-8,13-15,17-19,21-26H2,1-6H3,(H,57,67)(H,59,69)/b41-30-
InChIKeyRLVUSGAOXNMUSS-CTYAKMLPSA-N
XLogP9.53
TPSA220.35 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.29
LogP ≤ 59.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of 2-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate (CID 136948575) is 2-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for 2-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate is CCN(CC)CCN(C(=O)OCCSSCCOC(=O)N1CCC(CCn2ccc3cc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)ccc32)CC1)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.
What is the InChIKey of 2-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is RLVUSGAOXNMUSS-CTYAKMLPSA-N. The full InChI is InChI=1S/C54H64FN9O9S2/c1-7-60(8-2)21-22-63(51(68)48-33(5)44(56-34(48)6)30-41-40-28-37(55)9-11-43(40)57-50(41)67)54(71)73-24-26-75-74-25-23-72-53(70)62-18-14-35(15-19-62)13-17-61-20-16-36-27-38(10-12-45(36)61)64-49(58-59-52(64)69)42-29-39(32(3)4)46(65)31-47(42)66/h9-12,16,20,27-32,35,56,65-66H,7-8,13-15,17-19,21-26H2,1-6H3,(H,57,67)(H,59,69)/b41-30-.
What are the key properties of 2-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate?
2-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 1066.29 g/mol, XLogP of 9.53, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 136948575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).