2-[2-[2-(diethylamino)ethyl-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexen-1-yl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate

C53H67FN8O8S2 — CID 123781686

IUPAC2-[2-[2-(diethylamino)ethyl-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexen-1-yl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate
SMILESCCN(CC)CCN(C(=O)OCCSSCCOC(=O)N1CCC(CCn2ccc3cc(/N=C(\N)C4=CC(C(C)C)C(O)CC4=O)ccc32)CC1)C(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C
InChIInChI=1S/C53H67FN8O8S2/c1-7-59(8-2)21-22-62(51(66)48-33(5)44(56-34(48)6)30-41-40-28-37(54)9-11-43(40)58-50(41)65)53(68)70-24-26-72-71-25-23-69-52(67)61-18-14-35(15-19-61)13-17-60-20-16-36-27-38(10-12-45(36)60)57-49(55)42-29-39(32(3)4)46(63)31-47(42)64/h9-12,16,20,27-30,32,35,39,46,56,63H,7-8,13-15,17-19,21-26,31H2,1-6H3,(H2,55,57)(H,58,65)
InChIKeyRVHNYJPYUBYLMW-UHFFFAOYSA-N
MW1027.30 g/mol
LogP8.98
Rot. Bonds20

About 2-[2-[2-(diethylamino)ethyl-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexen-1-yl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate

2-[2-[2-(diethylamino)ethyl-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexen-1-yl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 123781686) has the molecular formula C53H67FN8O8S2 and a molecular weight of 1027.30 g/mol. Its IUPAC name is 2-[2-[2-(diethylamino)ethyl-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexen-1-yl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-[2-[2-(diethylamino)ethyl-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexen-1-yl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID123781686
Molecular FormulaC53H67FN8O8S2
Molecular Weight1027.30 g/mol
Exact Mass1026.45
IUPAC Name2-[2-[2-(diethylamino)ethyl-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexen-1-yl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate
SMILESCCN(CC)CCN(C(=O)OCCSSCCOC(=O)N1CCC(CCn2ccc3cc(/N=C(\N)C4=CC(C(C)C)C(O)CC4=O)ccc32)CC1)C(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C
InChIInChI=1S/C53H67FN8O8S2/c1-7-59(8-2)21-22-62(51(66)48-33(5)44(56-34(48)6)30-41-40-28-37(54)9-11-43(40)58-50(41)65)53(68)70-24-26-72-71-25-23-69-52(67)61-18-14-35(15-19-61)13-17-60-20-16-36-27-38(10-12-45(36)60)57-49(55)42-29-39(32(3)4)46(63)31-47(42)64/h9-12,16,20,27-30,32,35,39,46,56,63H,7-8,13-15,17-19,21-26,31H2,1-6H3,(H2,55,57)(H,58,65)
InChIKeyRVHNYJPYUBYLMW-UHFFFAOYSA-N
XLogP8.98
TPSA204.89 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.30
LogP ≤ 58.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[2-(diethylamino)ethyl-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexen-1-yl)methylidene]amino]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-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexen-1-yl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of 2-[2-[2-(diethylamino)ethyl-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexen-1-yl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate (CID 123781686) is 2-[2-[2-(diethylamino)ethyl-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexen-1-yl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-[2-[2-(diethylamino)ethyl-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexen-1-yl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for 2-[2-[2-(diethylamino)ethyl-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexen-1-yl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate is CCN(CC)CCN(C(=O)OCCSSCCOC(=O)N1CCC(CCn2ccc3cc(/N=C(\N)C4=CC(C(C)C)C(O)CC4=O)ccc32)CC1)C(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C.
What is the InChIKey of 2-[2-[2-(diethylamino)ethyl-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexen-1-yl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is RVHNYJPYUBYLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H67FN8O8S2/c1-7-59(8-2)21-22-62(51(66)48-33(5)44(56-34(48)6)30-41-40-28-37(54)9-11-43(40)58-50(41)65)53(68)70-24-26-72-71-25-23-69-52(67)61-18-14-35(15-19-61)13-17-60-20-16-36-27-38(10-12-45(36)60)57-49(55)42-29-39(32(3)4)46(63)31-47(42)64/h9-12,16,20,27-30,32,35,39,46,56,63H,7-8,13-15,17-19,21-26,31H2,1-6H3,(H2,55,57)(H,58,65).
What are the key properties of 2-[2-[2-(diethylamino)ethyl-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexen-1-yl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate?
2-[2-[2-(diethylamino)ethyl-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexen-1-yl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 1027.30 g/mol, XLogP of 8.98, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(diethylamino)ethyl-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexen-1-yl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 123781686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).