(2R)-1,1-diethyl-3,6-dihydro-2H-azepino[4,5-b]indole-2,5-dicarboxylic acid

C18H20N2O4 — CID 66641209

IUPAC(2R)-1,1-diethyl-3,6-dihydro-2H-azepino[4,5-b]indole-2,5-dicarboxylic acid
SMILESCCC1(CC)c2c([nH]c3ccccc23)C(C(=O)O)=CN[C@H]1C(=O)O
InChIInChI=1S/C18H20N2O4/c1-3-18(4-2)13-10-7-5-6-8-12(10)20-14(13)11(16(21)22)9-19-15(18)17(23)24/h5-9,15,19-20H,3-4H2,1-2H3,(H,21,22)(H,23,24)/t15-/m0/s1
InChIKeyZFFDCMROBNRXAV-HNNXBMFYSA-N
MW328.37 g/mol
LogP2.71
Rot. Bonds4

About (2R)-1,1-diethyl-3,6-dihydro-2H-azepino[4,5-b]indole-2,5-dicarboxylic acid

(2R)-1,1-diethyl-3,6-dihydro-2H-azepino[4,5-b]indole-2,5-dicarboxylic acid (PubChem CID 66641209) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (2R)-1,1-diethyl-3,6-dihydro-2H-azepino[4,5-b]indole-2,5-dicarboxylic acid.

Molecular Properties

Compound Name(2R)-1,1-diethyl-3,6-dihydro-2H-azepino[4,5-b]indole-2,5-dicarboxylic acid
PubChem CID66641209
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(2R)-1,1-diethyl-3,6-dihydro-2H-azepino[4,5-b]indole-2,5-dicarboxylic acid
SMILESCCC1(CC)c2c([nH]c3ccccc23)C(C(=O)O)=CN[C@H]1C(=O)O
InChIInChI=1S/C18H20N2O4/c1-3-18(4-2)13-10-7-5-6-8-12(10)20-14(13)11(16(21)22)9-19-15(18)17(23)24/h5-9,15,19-20H,3-4H2,1-2H3,(H,21,22)(H,23,24)/t15-/m0/s1
InChIKeyZFFDCMROBNRXAV-HNNXBMFYSA-N
XLogP2.71
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2R)-1,1-diethyl-3,6-dihydro-2H-azepino[4,5-b]indole-2,5-dicarboxylic acid with MolForge

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Related Compounds

1,1-dimethyl-3-propanoyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 69178448
1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid
CID 66768541
3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 141180163
(2S)-1-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid
CID 68993854
9H-carbazole;propanoic acid
CID 68841226
11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2,13-dicarboxylic acid
CID 73198810
1,1-dimethyl-3-(1-methylpiperidine-3-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 69177613
3-(4-ethylpiperazine-1-carbonyl)-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 69079299
2-oxo-N,N-dipentyl-2-(2-phenyl-1H-indol-3-yl)acetamide
CID 11350240
propan-2-yl 2-(2,5-difluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
CID 69077860
13-methoxycarbonyl-11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2-carboxylic acid
CID 74052599
10,10-dimethyl-5H-indeno[1,2-b]indole-1-carboxylic acid;ethane
CID 91236935

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1-diethyl-3,6-dihydro-2H-azepino[4,5-b]indole-2,5-dicarboxylic acid?
The IUPAC name of (2R)-1,1-diethyl-3,6-dihydro-2H-azepino[4,5-b]indole-2,5-dicarboxylic acid (CID 66641209) is (2R)-1,1-diethyl-3,6-dihydro-2H-azepino[4,5-b]indole-2,5-dicarboxylic acid.
What is the SMILES notation for (2R)-1,1-diethyl-3,6-dihydro-2H-azepino[4,5-b]indole-2,5-dicarboxylic acid?
The canonical SMILES for (2R)-1,1-diethyl-3,6-dihydro-2H-azepino[4,5-b]indole-2,5-dicarboxylic acid is CCC1(CC)c2c([nH]c3ccccc23)C(C(=O)O)=CN[C@H]1C(=O)O.
What is the InChIKey of (2R)-1,1-diethyl-3,6-dihydro-2H-azepino[4,5-b]indole-2,5-dicarboxylic acid?
The InChIKey is ZFFDCMROBNRXAV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-3-18(4-2)13-10-7-5-6-8-12(10)20-14(13)11(16(21)22)9-19-15(18)17(23)24/h5-9,15,19-20H,3-4H2,1-2H3,(H,21,22)(H,23,24)/t15-/m0/s1.
What are the key properties of (2R)-1,1-diethyl-3,6-dihydro-2H-azepino[4,5-b]indole-2,5-dicarboxylic acid?
(2R)-1,1-diethyl-3,6-dihydro-2H-azepino[4,5-b]indole-2,5-dicarboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 2.71, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1-diethyl-3,6-dihydro-2H-azepino[4,5-b]indole-2,5-dicarboxylic acid is sourced from PubChem (CID 66641209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).