ethyl 3-(4-fluorobenzoyl)-10-phenylmethoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

C29H25FN2O4 — CID 66640395

IUPACethyl 3-(4-fluorobenzoyl)-10-phenylmethoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCc2c1[nH]c1cccc(OCc3ccccc3)c21
InChIInChI=1S/C29H25FN2O4/c1-2-35-29(34)23-17-32(28(33)20-11-13-21(30)14-12-20)16-15-22-26-24(31-27(22)23)9-6-10-25(26)36-18-19-7-4-3-5-8-19/h3-14,17,31H,2,15-16,18H2,1H3
InChIKeyLWXRDASSZAMHRD-UHFFFAOYSA-N
MW484.53 g/mol
LogP5.49
Rot. Bonds6

About ethyl 3-(4-fluorobenzoyl)-10-phenylmethoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

ethyl 3-(4-fluorobenzoyl)-10-phenylmethoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 66640395) has the molecular formula C29H25FN2O4 and a molecular weight of 484.53 g/mol. Its IUPAC name is ethyl 3-(4-fluorobenzoyl)-10-phenylmethoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorobenzoyl)-10-phenylmethoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID66640395
Molecular FormulaC29H25FN2O4
Molecular Weight484.53 g/mol
Exact Mass484.18
IUPAC Nameethyl 3-(4-fluorobenzoyl)-10-phenylmethoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCc2c1[nH]c1cccc(OCc3ccccc3)c21
InChIInChI=1S/C29H25FN2O4/c1-2-35-29(34)23-17-32(28(33)20-11-13-21(30)14-12-20)16-15-22-26-24(31-27(22)23)9-6-10-25(26)36-18-19-7-4-3-5-8-19/h3-14,17,31H,2,15-16,18H2,1H3
InChIKeyLWXRDASSZAMHRD-UHFFFAOYSA-N
XLogP5.49
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(4-fluorobenzoyl)-10-phenylmethoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

ethyl 3-(4-fluorobenzoyl)-10-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640930
ethyl 10-phenylmethoxy-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 66640912
ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640269
ethyl 3-[4-(trifluoromethyl)benzoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66639940
ethyl 3-(3,5-difluorobenzoyl)-7-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640532
ethyl 6-(4-fluorobenzoyl)-7,8-dihydro-1H-imidazo[4,5-d]azepine-4-carboxylate
CID 11186512
ethyl 8-[benzyl(methyl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 11756606
ethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641043
ethyl 3-(6-morpholin-4-ylpyridine-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641233
ethyl 3-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640854
ethyl 9-bromo-3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640793
diethyl (2S)-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-2,5-dicarboxylate
CID 66640662

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorobenzoyl)-10-phenylmethoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 3-(4-fluorobenzoyl)-10-phenylmethoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 66640395) is ethyl 3-(4-fluorobenzoyl)-10-phenylmethoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorobenzoyl)-10-phenylmethoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorobenzoyl)-10-phenylmethoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCc2c1[nH]c1cccc(OCc3ccccc3)c21.
What is the InChIKey of ethyl 3-(4-fluorobenzoyl)-10-phenylmethoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is LWXRDASSZAMHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O4/c1-2-35-29(34)23-17-32(28(33)20-11-13-21(30)14-12-20)16-15-22-26-24(31-27(22)23)9-6-10-25(26)36-18-19-7-4-3-5-8-19/h3-14,17,31H,2,15-16,18H2,1H3.
What are the key properties of ethyl 3-(4-fluorobenzoyl)-10-phenylmethoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
ethyl 3-(4-fluorobenzoyl)-10-phenylmethoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 484.53 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorobenzoyl)-10-phenylmethoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 66640395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).