[4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate;methyl 4-[1-(2,3-dihydro-1H-indole-7-carbonylamino)cyclopropyl]benzoate

C47H44Cl2N4O6 — CID 160513397

IUPAC[4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate;methyl 4-[1-(2,3-dihydro-1H-indole-7-carbonylamino)cyclopropyl]benzoate
SMILESCC(=O)Oc1ccc(C2(NC(=O)c3cccc4c3N(Cc3ccc(Cl)c(Cl)c3)CC4)CC2)cc1.COC(=O)c1ccc(C2(NC(=O)c3cccc4c3NCC4)CC2)cc1
InChIInChI=1S/C27H24Cl2N2O3.C20H20N2O3/c1-17(32)34-21-8-6-20(7-9-21)27(12-13-27)30-26(33)22-4-2-3-19-11-14-31(25(19)22)16-18-5-10-23(28)24(29)15-18;1-25-19(24)14-5-7-15(8-6-14)20(10-11-20)22-18(23)16-4-2-3-13-9-12-21-17(13)16/h2-10,15H,11-14,16H2,1H3,(H,30,33);2-8,21H,9-12H2,1H3,(H,22,23)
InChIKeyQTIJCINCWLVKHO-UHFFFAOYSA-N
MW831.80 g/mol
LogP8.76
Rot. Bonds10

About [4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate;methyl 4-[1-(2,3-dihydro-1H-indole-7-carbonylamino)cyclopropyl]benzoate

[4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate;methyl 4-[1-(2,3-dihydro-1H-indole-7-carbonylamino)cyclopropyl]benzoate (PubChem CID 160513397) has the molecular formula C47H44Cl2N4O6 and a molecular weight of 831.80 g/mol. Its IUPAC name is [4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate;methyl 4-[1-(2,3-dihydro-1H-indole-7-carbonylamino)cyclopropyl]benzoate.

Molecular Properties

Compound Name[4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate;methyl 4-[1-(2,3-dihydro-1H-indole-7-carbonylamino)cyclopropyl]benzoate
PubChem CID160513397
Molecular FormulaC47H44Cl2N4O6
Molecular Weight831.80 g/mol
Exact Mass830.26
IUPAC Name[4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate;methyl 4-[1-(2,3-dihydro-1H-indole-7-carbonylamino)cyclopropyl]benzoate
SMILESCC(=O)Oc1ccc(C2(NC(=O)c3cccc4c3N(Cc3ccc(Cl)c(Cl)c3)CC4)CC2)cc1.COC(=O)c1ccc(C2(NC(=O)c3cccc4c3NCC4)CC2)cc1
InChIInChI=1S/C27H24Cl2N2O3.C20H20N2O3/c1-17(32)34-21-8-6-20(7-9-21)27(12-13-27)30-26(33)22-4-2-3-19-11-14-31(25(19)22)16-18-5-10-23(28)24(29)15-18;1-25-19(24)14-5-7-15(8-6-14)20(10-11-20)22-18(23)16-4-2-3-13-9-12-21-17(13)16/h2-10,15H,11-14,16H2,1H3,(H,30,33);2-8,21H,9-12H2,1H3,(H,22,23)
InChIKeyQTIJCINCWLVKHO-UHFFFAOYSA-N
XLogP8.76
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.80
LogP ≤ 58.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate;methyl 4-[1-(2,3-dihydro-1H-indole-7-carbonylamino)cyclopropyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate;methyl 4-[1-(2,3-dihydro-1H-indole-7-carbonylamino)cyclopropyl]benzoate?
The IUPAC name of [4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate;methyl 4-[1-(2,3-dihydro-1H-indole-7-carbonylamino)cyclopropyl]benzoate (CID 160513397) is [4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate;methyl 4-[1-(2,3-dihydro-1H-indole-7-carbonylamino)cyclopropyl]benzoate.
What is the SMILES notation for [4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate;methyl 4-[1-(2,3-dihydro-1H-indole-7-carbonylamino)cyclopropyl]benzoate?
The canonical SMILES for [4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate;methyl 4-[1-(2,3-dihydro-1H-indole-7-carbonylamino)cyclopropyl]benzoate is CC(=O)Oc1ccc(C2(NC(=O)c3cccc4c3N(Cc3ccc(Cl)c(Cl)c3)CC4)CC2)cc1.COC(=O)c1ccc(C2(NC(=O)c3cccc4c3NCC4)CC2)cc1.
What is the InChIKey of [4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate;methyl 4-[1-(2,3-dihydro-1H-indole-7-carbonylamino)cyclopropyl]benzoate?
The InChIKey is QTIJCINCWLVKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O3.C20H20N2O3/c1-17(32)34-21-8-6-20(7-9-21)27(12-13-27)30-26(33)22-4-2-3-19-11-14-31(25(19)22)16-18-5-10-23(28)24(29)15-18;1-25-19(24)14-5-7-15(8-6-14)20(10-11-20)22-18(23)16-4-2-3-13-9-12-21-17(13)16/h2-10,15H,11-14,16H2,1H3,(H,30,33);2-8,21H,9-12H2,1H3,(H,22,23).
What are the key properties of [4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate;methyl 4-[1-(2,3-dihydro-1H-indole-7-carbonylamino)cyclopropyl]benzoate?
[4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate;methyl 4-[1-(2,3-dihydro-1H-indole-7-carbonylamino)cyclopropyl]benzoate has a molecular weight of 831.80 g/mol, XLogP of 8.76, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate;methyl 4-[1-(2,3-dihydro-1H-indole-7-carbonylamino)cyclopropyl]benzoate is sourced from PubChem (CID 160513397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).