[4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate

C27H24Cl2N2O3 — CID 58017574

IUPAC[4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2(NC(=O)c3cccc4c3N(Cc3ccc(Cl)c(Cl)c3)CC4)CC2)cc1
InChIInChI=1S/C27H24Cl2N2O3/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/h2-10,15H,11-14,16H2,1H3,(H,30,33)
InChIKeyILQRFIAWCUARIF-UHFFFAOYSA-N
MW495.41 g/mol
LogP5.90
Rot. Bonds6

About [4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate

[4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate (PubChem CID 58017574) has the molecular formula C27H24Cl2N2O3 and a molecular weight of 495.41 g/mol. Its IUPAC name is [4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate
PubChem CID58017574
Molecular FormulaC27H24Cl2N2O3
Molecular Weight495.41 g/mol
Exact Mass494.12
IUPAC Name[4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2(NC(=O)c3cccc4c3N(Cc3ccc(Cl)c(Cl)c3)CC4)CC2)cc1
InChIInChI=1S/C27H24Cl2N2O3/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/h2-10,15H,11-14,16H2,1H3,(H,30,33)
InChIKeyILQRFIAWCUARIF-UHFFFAOYSA-N
XLogP5.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.41
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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?
The IUPAC name of [4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate (CID 58017574) is [4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate.
What is the SMILES notation for [4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate?
The canonical SMILES for [4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate is CC(=O)Oc1ccc(C2(NC(=O)c3cccc4c3N(Cc3ccc(Cl)c(Cl)c3)CC4)CC2)cc1.
What is the InChIKey of [4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate?
The InChIKey is ILQRFIAWCUARIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O3/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/h2-10,15H,11-14,16H2,1H3,(H,30,33).
What are the key properties of [4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate?
[4-[1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]cyclopropyl]phenyl] acetate has a molecular weight of 495.41 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 58017574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).