[3-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate

C52H62FN9O8 — CID 137121899

About [3-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate

[3-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate (PubChem CID 137121899) has the molecular formula C52H62FN9O8 and a molecular weight of 960.12 g/mol. Its IUPAC name is [3-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: [3-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate
• PubChem CID: 137121899
• Molecular Formula: C52H62FN9O8
• Molecular Weight: 960.12 g/mol
• Exact Mass: 959.47
• IUPAC Name: [3-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate
• SMILES: [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCC2CCN(C(=O)CCOC(=O)N(CCN(CC)CC)C(=O)c3c(C)[nH]c(C=C4C(=O)Nc5ccc(F)cc54)c3C)CC2)c1
• InChI: InChI=1S/C52H62FN9O8/c1-7-58(8-2)22-23-61(50(67)47-31(5)42(56-32(47)6)28-39-38-26-35(53)9-11-41(38)57-49(39)66)52(69)70-24-17-46(65)60-19-14-33(15-20-60)13-18-59-21-16-34-25-36(10-12-43(34)59)62(51(55)68)48(54)40-27-37(30(3)4)44(63)29-45(40)64/h9-12,16,21,25-30,33,54,56,63-64H,7-8,13-15,17-20,22-24H2,1-6H3,(H2,55,68)(H,57,66)/b39-28?,54-48+
• InChIKey: VORCQXLRZPDSAD-ZBJWLZILSA-N
• XLogP: 8.30
• TPSA: 230.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	960.12
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?

The IUPAC name of [3-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate (CID 137121899) is [3-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate.

What is the SMILES notation for [3-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?

The canonical SMILES for [3-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate is [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCC2CCN(C(=O)CCOC(=O)N(CCN(CC)CC)C(=O)c3c(C)[nH]c(C=C4C(=O)Nc5ccc(F)cc54)c3C)CC2)c1.

What is the InChIKey of [3-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?

The InChIKey is VORCQXLRZPDSAD-ZBJWLZILSA-N. The full InChI is InChI=1S/C52H62FN9O8/c1-7-58(8-2)22-23-61(50(67)47-31(5)42(56-32(47)6)28-39-38-26-35(53)9-11-41(38)57-49(39)66)52(69)70-24-17-46(65)60-19-14-33(15-20-60)13-18-59-21-16-34-25-36(10-12-43(34)59)62(51(55)68)48(54)40-27-37(30(3)4)44(63)29-45(40)64/h9-12,16,21,25-30,33,54,56,63-64H,7-8,13-15,17-20,22-24H2,1-6H3,(H2,55,68)(H,57,66)/b39-28?,54-48+.

What are the key properties of [3-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?

[3-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate has a molecular weight of 960.12 g/mol, XLogP of 8.30, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate is sourced from PubChem (CID 137121899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).