tert-butyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2-(phenylmethoxymethyl)-2,3-dihydroindole-1-carboxylate

C49H61N5O8 — CID 18354806

IUPACtert-butyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2-(phenylmethoxymethyl)-2,3-dihydroindole-1-carboxylate
SMILESCOc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2c1CC(COCc1ccccc1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C49H61N5O8/c1-34-20-23-42(44(29-34)61-28-13-9-12-19-45(55)53-26-24-51(5)25-27-53)52(6)47(57)36-21-22-40(43(30-36)59-7)50-46(56)38-17-14-18-41-39(38)31-37(54(41)48(58)62-49(2,3)4)33-60-32-35-15-10-8-11-16-35/h8,10-11,14-18,20-23,29-30,37H,9,12-13,19,24-28,31-33H2,1-7H3,(H,50,56)
InChIKeyGBVLGTULTPGHFI-UHFFFAOYSA-N
MW848.05 g/mol
LogP8.13
Rot. Bonds16

About tert-butyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2-(phenylmethoxymethyl)-2,3-dihydroindole-1-carboxylate

tert-butyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2-(phenylmethoxymethyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 18354806) has the molecular formula C49H61N5O8 and a molecular weight of 848.05 g/mol. Its IUPAC name is tert-butyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2-(phenylmethoxymethyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2-(phenylmethoxymethyl)-2,3-dihydroindole-1-carboxylate
PubChem CID18354806
Molecular FormulaC49H61N5O8
Molecular Weight848.05 g/mol
Exact Mass847.45
IUPAC Nametert-butyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2-(phenylmethoxymethyl)-2,3-dihydroindole-1-carboxylate
SMILESCOc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2c1CC(COCc1ccccc1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C49H61N5O8/c1-34-20-23-42(44(29-34)61-28-13-9-12-19-45(55)53-26-24-51(5)25-27-53)52(6)47(57)36-21-22-40(43(30-36)59-7)50-46(56)38-17-14-18-41-39(38)31-37(54(41)48(58)62-49(2,3)4)33-60-32-35-15-10-8-11-16-35/h8,10-11,14-18,20-23,29-30,37H,9,12-13,19,24-28,31-33H2,1-7H3,(H,50,56)
InChIKeyGBVLGTULTPGHFI-UHFFFAOYSA-N
XLogP8.13
TPSA130.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.05
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2-(phenylmethoxymethyl)-2,3-dihydroindole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2-(phenylmethoxymethyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2-(phenylmethoxymethyl)-2,3-dihydroindole-1-carboxylate (CID 18354806) is tert-butyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2-(phenylmethoxymethyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2-(phenylmethoxymethyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2-(phenylmethoxymethyl)-2,3-dihydroindole-1-carboxylate is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2c1CC(COCc1ccccc1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2-(phenylmethoxymethyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is GBVLGTULTPGHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61N5O8/c1-34-20-23-42(44(29-34)61-28-13-9-12-19-45(55)53-26-24-51(5)25-27-53)52(6)47(57)36-21-22-40(43(30-36)59-7)50-46(56)38-17-14-18-41-39(38)31-37(54(41)48(58)62-49(2,3)4)33-60-32-35-15-10-8-11-16-35/h8,10-11,14-18,20-23,29-30,37H,9,12-13,19,24-28,31-33H2,1-7H3,(H,50,56).
What are the key properties of tert-butyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2-(phenylmethoxymethyl)-2,3-dihydroindole-1-carboxylate?
tert-butyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2-(phenylmethoxymethyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 848.05 g/mol, XLogP of 8.13, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2-(phenylmethoxymethyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 18354806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).