1,1-dimethyl-8-(4-methylpiperazine-1-carbonyl)oxy-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid

C21H26N4O4 — CID 69178256

IUPAC1,1-dimethyl-8-(4-methylpiperazine-1-carbonyl)oxy-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid
SMILESCN1CCN(C(=O)Oc2ccc3c4c([nH]c3c2)C(C(=O)O)=CNCC4(C)C)CC1
InChIInChI=1S/C21H26N4O4/c1-21(2)12-22-11-15(19(26)27)18-17(21)14-5-4-13(10-16(14)23-18)29-20(28)25-8-6-24(3)7-9-25/h4-5,10-11,22-23H,6-9,12H2,1-3H3,(H,26,27)
InChIKeyCWJAWLATTVTIRG-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.22
Rot. Bonds2

About 1,1-dimethyl-8-(4-methylpiperazine-1-carbonyl)oxy-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid

1,1-dimethyl-8-(4-methylpiperazine-1-carbonyl)oxy-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid (PubChem CID 69178256) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1,1-dimethyl-8-(4-methylpiperazine-1-carbonyl)oxy-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid.

Molecular Properties

Compound Name1,1-dimethyl-8-(4-methylpiperazine-1-carbonyl)oxy-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid
PubChem CID69178256
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name1,1-dimethyl-8-(4-methylpiperazine-1-carbonyl)oxy-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid
SMILESCN1CCN(C(=O)Oc2ccc3c4c([nH]c3c2)C(C(=O)O)=CNCC4(C)C)CC1
InChIInChI=1S/C21H26N4O4/c1-21(2)12-22-11-15(19(26)27)18-17(21)14-5-4-13(10-16(14)23-18)29-20(28)25-8-6-24(3)7-9-25/h4-5,10-11,22-23H,6-9,12H2,1-3H3,(H,26,27)
InChIKeyCWJAWLATTVTIRG-UHFFFAOYSA-N
XLogP2.22
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1,1-dimethyl-8-(4-methylpiperazine-1-carbonyl)oxy-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid with MolForge

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Related Compounds

ethyl 8-(3-methoxyphenyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
CID 66640507
(3-methylphenyl) 4-methylpiperazine-1-carboxylate
CID 127542806
phenyl 4-methyl-1,4-diazepane-1-carboxylate
CID 60637805
(4-methoxyphenyl) 4-methyl-1,4-diazepane-1-carboxylate
CID 89421681
3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 141180163
1,1-dimethyl-3-propanoyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 69178448
1,1-dimethyl-3-[3-(2-pyrrolidin-1-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 67230908
propan-2-yl 1,1-dimethyl-3-[3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 45105052
ethyl [3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indol-5-yl] carbonate
CID 66769109
7-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylic acid
CID 175059402
[4-[(2S)-2-amino-3-cyclopentyloxy-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate
CID 142677588
[3-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-8-(4-methylpiperazine-1-carbonyl)oxy-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid?
The IUPAC name of 1,1-dimethyl-8-(4-methylpiperazine-1-carbonyl)oxy-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid (CID 69178256) is 1,1-dimethyl-8-(4-methylpiperazine-1-carbonyl)oxy-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid.
What is the SMILES notation for 1,1-dimethyl-8-(4-methylpiperazine-1-carbonyl)oxy-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid?
The canonical SMILES for 1,1-dimethyl-8-(4-methylpiperazine-1-carbonyl)oxy-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid is CN1CCN(C(=O)Oc2ccc3c4c([nH]c3c2)C(C(=O)O)=CNCC4(C)C)CC1.
What is the InChIKey of 1,1-dimethyl-8-(4-methylpiperazine-1-carbonyl)oxy-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid?
The InChIKey is CWJAWLATTVTIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-21(2)12-22-11-15(19(26)27)18-17(21)14-5-4-13(10-16(14)23-18)29-20(28)25-8-6-24(3)7-9-25/h4-5,10-11,22-23H,6-9,12H2,1-3H3,(H,26,27).
What are the key properties of 1,1-dimethyl-8-(4-methylpiperazine-1-carbonyl)oxy-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid?
1,1-dimethyl-8-(4-methylpiperazine-1-carbonyl)oxy-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 2.22, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-8-(4-methylpiperazine-1-carbonyl)oxy-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid is sourced from PubChem (CID 69178256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).