ethyl 10-phenylmethoxy-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

C22H22N2O3 — CID 66640912

IUPACethyl 10-phenylmethoxy-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CNCCc2c1[nH]c1cccc(OCc3ccccc3)c21
InChIInChI=1S/C22H22N2O3/c1-2-26-22(25)17-13-23-12-11-16-20-18(24-21(16)17)9-6-10-19(20)27-14-15-7-4-3-5-8-15/h3-10,13,23-24H,2,11-12,14H2,1H3
InChIKeyASKNDCXHPANCBD-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.80
Rot. Bonds5

About ethyl 10-phenylmethoxy-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

ethyl 10-phenylmethoxy-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 66640912) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl 10-phenylmethoxy-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 10-phenylmethoxy-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
PubChem CID66640912
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Nameethyl 10-phenylmethoxy-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CNCCc2c1[nH]c1cccc(OCc3ccccc3)c21
InChIInChI=1S/C22H22N2O3/c1-2-26-22(25)17-13-23-12-11-16-20-18(24-21(16)17)9-6-10-19(20)27-14-15-7-4-3-5-8-15/h3-10,13,23-24H,2,11-12,14H2,1H3
InChIKeyASKNDCXHPANCBD-UHFFFAOYSA-N
XLogP3.80
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 10-phenylmethoxy-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

ethyl 3-(4-fluorobenzoyl)-10-phenylmethoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640395
ethyl 10-phenylmethoxy-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 91533588
ethyl 9-bromo-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 66640350
ethyl 3-(4-fluorobenzoyl)-10-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640930
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
1-(3-hydroxy-4-phenylmethoxy-1H-indol-2-yl)ethanone
CID 67641963
(3-methyl-4-phenylmethoxy-1H-indol-2-yl)methanol
CID 154159403
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
ethyl 5-[(4-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13392780
ethyl 4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoate;4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid
CID 158738327

Frequently Asked Questions

What is the IUPAC name of ethyl 10-phenylmethoxy-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 10-phenylmethoxy-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (CID 66640912) is ethyl 10-phenylmethoxy-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 10-phenylmethoxy-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 10-phenylmethoxy-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CNCCc2c1[nH]c1cccc(OCc3ccccc3)c21.
What is the InChIKey of ethyl 10-phenylmethoxy-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is ASKNDCXHPANCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-2-26-22(25)17-13-23-12-11-16-20-18(24-21(16)17)9-6-10-19(20)27-14-15-7-4-3-5-8-15/h3-10,13,23-24H,2,11-12,14H2,1H3.
What are the key properties of ethyl 10-phenylmethoxy-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
ethyl 10-phenylmethoxy-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-phenylmethoxy-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 66640912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).