tert-butyl 3-[[3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,5a,6,10b-hexahydroazepino[4,5-b]indole-5-carbonyl]amino]propanoate

C29H35F2N3O4 — CID 70990081

IUPACtert-butyl 3-[[3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,5a,6,10b-hexahydroazepino[4,5-b]indole-5-carbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)C1CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)C2c3ccccc3NC12
InChIInChI=1S/C29H35F2N3O4/c1-28(2,3)38-23(35)12-13-32-26(36)19-15-34(27(37)17-10-11-20(30)21(31)14-17)16-29(4,5)24-18-8-6-7-9-22(18)33-25(19)24/h6-11,14,19,24-25,33H,12-13,15-16H2,1-5H3,(H,32,36)
InChIKeyXEICKXCAQCIBOX-UHFFFAOYSA-N
MW527.61 g/mol
LogP4.49
Rot. Bonds5

About tert-butyl 3-[[3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,5a,6,10b-hexahydroazepino[4,5-b]indole-5-carbonyl]amino]propanoate

tert-butyl 3-[[3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,5a,6,10b-hexahydroazepino[4,5-b]indole-5-carbonyl]amino]propanoate (PubChem CID 70990081) has the molecular formula C29H35F2N3O4 and a molecular weight of 527.61 g/mol. Its IUPAC name is tert-butyl 3-[[3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,5a,6,10b-hexahydroazepino[4,5-b]indole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,5a,6,10b-hexahydroazepino[4,5-b]indole-5-carbonyl]amino]propanoate
PubChem CID70990081
Molecular FormulaC29H35F2N3O4
Molecular Weight527.61 g/mol
Exact Mass527.26
IUPAC Nametert-butyl 3-[[3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,5a,6,10b-hexahydroazepino[4,5-b]indole-5-carbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)C1CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)C2c3ccccc3NC12
InChIInChI=1S/C29H35F2N3O4/c1-28(2,3)38-23(35)12-13-32-26(36)19-15-34(27(37)17-10-11-20(30)21(31)14-17)16-29(4,5)24-18-8-6-7-9-22(18)33-25(19)24/h6-11,14,19,24-25,33H,12-13,15-16H2,1-5H3,(H,32,36)
InChIKeyXEICKXCAQCIBOX-UHFFFAOYSA-N
XLogP4.49
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,5a,6,10b-hexahydroazepino[4,5-b]indole-5-carbonyl]amino]propanoate 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 tert-butyl 3-[[3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,5a,6,10b-hexahydroazepino[4,5-b]indole-5-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,5a,6,10b-hexahydroazepino[4,5-b]indole-5-carbonyl]amino]propanoate (CID 70990081) is tert-butyl 3-[[3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,5a,6,10b-hexahydroazepino[4,5-b]indole-5-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,5a,6,10b-hexahydroazepino[4,5-b]indole-5-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,5a,6,10b-hexahydroazepino[4,5-b]indole-5-carbonyl]amino]propanoate is CC(C)(C)OC(=O)CCNC(=O)C1CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)C2c3ccccc3NC12.
What is the InChIKey of tert-butyl 3-[[3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,5a,6,10b-hexahydroazepino[4,5-b]indole-5-carbonyl]amino]propanoate?
The InChIKey is XEICKXCAQCIBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N3O4/c1-28(2,3)38-23(35)12-13-32-26(36)19-15-34(27(37)17-10-11-20(30)21(31)14-17)16-29(4,5)24-18-8-6-7-9-22(18)33-25(19)24/h6-11,14,19,24-25,33H,12-13,15-16H2,1-5H3,(H,32,36).
What are the key properties of tert-butyl 3-[[3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,5a,6,10b-hexahydroazepino[4,5-b]indole-5-carbonyl]amino]propanoate?
tert-butyl 3-[[3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,5a,6,10b-hexahydroazepino[4,5-b]indole-5-carbonyl]amino]propanoate has a molecular weight of 527.61 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,5a,6,10b-hexahydroazepino[4,5-b]indole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 70990081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).