propan-2-yl 2-(2,5-difluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate

C25H24F2N2O3 — CID 69077860

IUPACpropan-2-yl 2-(2,5-difluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CNC(C(=O)c2cc(F)ccc2F)C(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C25H24F2N2O3/c1-13(2)32-24(31)17-12-28-23(22(30)16-11-14(26)9-10-18(16)27)25(3,4)20-15-7-5-6-8-19(15)29-21(17)20/h5-13,23,28-29H,1-4H3
InChIKeySYIKMNSJIUVVNS-UHFFFAOYSA-N
MW438.47 g/mol
LogP4.87
Rot. Bonds4

About propan-2-yl 2-(2,5-difluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate

propan-2-yl 2-(2,5-difluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 69077860) has the molecular formula C25H24F2N2O3 and a molecular weight of 438.47 g/mol. Its IUPAC name is propan-2-yl 2-(2,5-difluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(2,5-difluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
PubChem CID69077860
Molecular FormulaC25H24F2N2O3
Molecular Weight438.47 g/mol
Exact Mass438.18
IUPAC Namepropan-2-yl 2-(2,5-difluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CNC(C(=O)c2cc(F)ccc2F)C(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C25H24F2N2O3/c1-13(2)32-24(31)17-12-28-23(22(30)16-11-14(26)9-10-18(16)27)25(3,4)20-15-7-5-6-8-19(15)29-21(17)20/h5-13,23,28-29H,1-4H3
InChIKeySYIKMNSJIUVVNS-UHFFFAOYSA-N
XLogP4.87
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2,5-difluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of propan-2-yl 2-(2,5-difluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate (CID 69077860) is propan-2-yl 2-(2,5-difluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for propan-2-yl 2-(2,5-difluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for propan-2-yl 2-(2,5-difluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate is CC(C)OC(=O)C1=CNC(C(=O)c2cc(F)ccc2F)C(C)(C)c2c1[nH]c1ccccc21.
What is the InChIKey of propan-2-yl 2-(2,5-difluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is SYIKMNSJIUVVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O3/c1-13(2)32-24(31)17-12-28-23(22(30)16-11-14(26)9-10-18(16)27)25(3,4)20-15-7-5-6-8-19(15)29-21(17)20/h5-13,23,28-29H,1-4H3.
What are the key properties of propan-2-yl 2-(2,5-difluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate?
propan-2-yl 2-(2,5-difluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 438.47 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2,5-difluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 69077860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).