2-methylpropyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate

C31H32F2N2O3 — CID 59504175

IUPAC2-methylpropyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate
SMILESCC(C)COC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C31H32F2N2O3/c1-19(2)18-38-31(37)23-11-12-24-27(15-23)35(17-21-8-6-5-7-9-21)29(20(3)4)28(24)30(36)34-16-22-10-13-25(32)26(33)14-22/h5-15,19-20H,16-18H2,1-4H3,(H,34,36)
InChIKeyDIAQNNZCWOYVKI-UHFFFAOYSA-N
MW518.60 g/mol
LogP6.83
Rot. Bonds9

About 2-methylpropyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate

2-methylpropyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate (PubChem CID 59504175) has the molecular formula C31H32F2N2O3 and a molecular weight of 518.60 g/mol. Its IUPAC name is 2-methylpropyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate
PubChem CID59504175
Molecular FormulaC31H32F2N2O3
Molecular Weight518.60 g/mol
Exact Mass518.24
IUPAC Name2-methylpropyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate
SMILESCC(C)COC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C31H32F2N2O3/c1-19(2)18-38-31(37)23-11-12-24-27(15-23)35(17-21-8-6-5-7-9-21)29(20(3)4)28(24)30(36)34-16-22-10-13-25(32)26(33)14-22/h5-15,19-20H,16-18H2,1-4H3,(H,34,36)
InChIKeyDIAQNNZCWOYVKI-UHFFFAOYSA-N
XLogP6.83
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methylpropyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-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-methylpropyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate?
The IUPAC name of 2-methylpropyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate (CID 59504175) is 2-methylpropyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate?
The canonical SMILES for 2-methylpropyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate is CC(C)COC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1.
What is the InChIKey of 2-methylpropyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate?
The InChIKey is DIAQNNZCWOYVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N2O3/c1-19(2)18-38-31(37)23-11-12-24-27(15-23)35(17-21-8-6-5-7-9-21)29(20(3)4)28(24)30(36)34-16-22-10-13-25(32)26(33)14-22/h5-15,19-20H,16-18H2,1-4H3,(H,34,36).
What are the key properties of 2-methylpropyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate?
2-methylpropyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate has a molecular weight of 518.60 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate is sourced from PubChem (CID 59504175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).