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

C23H20F2N2O3 — CID 58171806

IUPACpropan-2-yl 3-(3,4-difluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C23H20F2N2O3/c1-13(2)30-23(29)17-12-27(22(28)14-7-8-18(24)19(25)11-14)10-9-16-15-5-3-4-6-20(15)26-21(16)17/h3-8,11-13,26H,9-10H2,1-2H3
InChIKeyXQQWAJBKQVYKKX-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.44
Rot. Bonds3

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

propan-2-yl 3-(3,4-difluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 58171806) has the molecular formula C23H20F2N2O3 and a molecular weight of 410.42 g/mol. Its IUPAC name is propan-2-yl 3-(3,4-difluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(3,4-difluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID58171806
Molecular FormulaC23H20F2N2O3
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Namepropan-2-yl 3-(3,4-difluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C23H20F2N2O3/c1-13(2)30-23(29)17-12-27(22(28)14-7-8-18(24)19(25)11-14)10-9-16-15-5-3-4-6-20(15)26-21(16)17/h3-8,11-13,26H,9-10H2,1-2H3
InChIKeyXQQWAJBKQVYKKX-UHFFFAOYSA-N
XLogP4.44
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(3,4-difluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of propan-2-yl 3-(3,4-difluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 58171806) is propan-2-yl 3-(3,4-difluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-(3,4-difluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for propan-2-yl 3-(3,4-difluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CCc2c1[nH]c1ccccc21.
What is the InChIKey of propan-2-yl 3-(3,4-difluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is XQQWAJBKQVYKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O3/c1-13(2)30-23(29)17-12-27(22(28)14-7-8-18(24)19(25)11-14)10-9-16-15-5-3-4-6-20(15)26-21(16)17/h3-8,11-13,26H,9-10H2,1-2H3.
What are the key properties of propan-2-yl 3-(3,4-difluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
propan-2-yl 3-(3,4-difluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 410.42 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(3,4-difluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 58171806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).