ethyl 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate

C24H26N2O3 — CID 91025232

IUPACethyl 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1C=NCC(C)(C)c2c1[nH]c1cc(OCc3ccccc3)ccc21
InChIInChI=1S/C24H26N2O3/c1-4-28-23(27)19-13-25-15-24(2,3)21-18-11-10-17(12-20(18)26-22(19)21)29-14-16-8-6-5-7-9-16/h5-13,19,26H,4,14-15H2,1-3H3
InChIKeyUELOZYPFSJPTRR-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.76
Rot. Bonds5

About ethyl 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate

ethyl 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 91025232) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is ethyl 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
PubChem CID91025232
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Nameethyl 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1C=NCC(C)(C)c2c1[nH]c1cc(OCc3ccccc3)ccc21
InChIInChI=1S/C24H26N2O3/c1-4-28-23(27)19-13-25-15-24(2,3)21-18-11-10-17(12-20(18)26-22(19)21)29-14-16-8-6-5-7-9-16/h5-13,19,26H,4,14-15H2,1-3H3
InChIKeyUELOZYPFSJPTRR-UHFFFAOYSA-N
XLogP4.76
TPSA63.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid
CID 91503938
[3-(chloromethyl)benzoyl] 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
CID 91402944
ethyl 10-phenylmethoxy-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 91533588
ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)cyclopropane-1-carboxylate
CID 66819023
ethyl 4-methyl-6-phenylmethoxy-1H-indole-2-carboxylate
CID 22720009
trans-ethyl (1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropane-1-carboxylate
CID 66714771
3,4-dihydroxy-7-phenylmethoxy-1H-quinolin-2-one
CID 139717983
[(1S)-2-ethoxy-2-oxo-1-(3-phenylmethoxyphenyl)ethyl]azanium
CID 7046932
1-(3-methyl-5-phenylmethoxy-1H-indol-2-yl)propan-1-one
CID 143156217
ethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate
CID 25147379
ethyl 3-(5-phenylmethoxy-1H-indol-2-yl)propanoate
CID 67870554
[(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium
CID 7046970

Frequently Asked Questions

What is the IUPAC name of ethyl 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate (CID 91025232) is ethyl 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1C=NCC(C)(C)c2c1[nH]c1cc(OCc3ccccc3)ccc21.
What is the InChIKey of ethyl 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is UELOZYPFSJPTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-4-28-23(27)19-13-25-15-24(2,3)21-18-11-10-17(12-20(18)26-22(19)21)29-14-16-8-6-5-7-9-16/h5-13,19,26H,4,14-15H2,1-3H3.
What are the key properties of ethyl 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate?
ethyl 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 91025232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).