2-aminopropan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate

C24H25F2N3O3 — CID 123938530

IUPAC2-aminopropan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCC1CN(C(=O)c2ccc(F)c(F)c2)C=C(C(=O)OC(C)(C)N)C2Nc3ccccc3C12
InChIInChI=1S/C24H25F2N3O3/c1-13-11-29(22(30)14-8-9-17(25)18(26)10-14)12-16(23(31)32-24(2,3)27)21-20(13)15-6-4-5-7-19(15)28-21/h4-10,12-13,20-21,28H,11,27H2,1-3H3
InChIKeyPQVMHOVDIGKOIL-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.76
Rot. Bonds3

About 2-aminopropan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate

2-aminopropan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 123938530) has the molecular formula C24H25F2N3O3 and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-aminopropan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Name2-aminopropan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID123938530
Molecular FormulaC24H25F2N3O3
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name2-aminopropan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCC1CN(C(=O)c2ccc(F)c(F)c2)C=C(C(=O)OC(C)(C)N)C2Nc3ccccc3C12
InChIInChI=1S/C24H25F2N3O3/c1-13-11-29(22(30)14-8-9-17(25)18(26)10-14)12-16(23(31)32-24(2,3)27)21-20(13)15-6-4-5-7-19(15)28-21/h4-10,12-13,20-21,28H,11,27H2,1-3H3
InChIKeyPQVMHOVDIGKOIL-UHFFFAOYSA-N
XLogP3.76
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminopropan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of 2-aminopropan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 123938530) is 2-aminopropan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for 2-aminopropan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for 2-aminopropan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate is CC1CN(C(=O)c2ccc(F)c(F)c2)C=C(C(=O)OC(C)(C)N)C2Nc3ccccc3C12.
What is the InChIKey of 2-aminopropan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is PQVMHOVDIGKOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O3/c1-13-11-29(22(30)14-8-9-17(25)18(26)10-14)12-16(23(31)32-24(2,3)27)21-20(13)15-6-4-5-7-19(15)28-21/h4-10,12-13,20-21,28H,11,27H2,1-3H3.
What are the key properties of 2-aminopropan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
2-aminopropan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 441.48 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopropan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 123938530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).