3-(4-ethylpiperazine-1-carbonyl)-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid

C25H34N4O3 — CID 69079299

IUPAC3-(4-ethylpiperazine-1-carbonyl)-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
SMILESCCN1CCN(C(=O)N2C=C(C(=O)O)c3[nH]c4ccccc4c3C(C)(C)C2C(C)C)CC1
InChIInChI=1S/C25H34N4O3/c1-6-27-11-13-28(14-12-27)24(32)29-15-18(23(30)31)21-20(25(4,5)22(29)16(2)3)17-9-7-8-10-19(17)26-21/h7-10,15-16,22,26H,6,11-14H2,1-5H3,(H,30,31)
InChIKeyCPTQNDXMGIMIEW-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.97
Rot. Bonds3

About 3-(4-ethylpiperazine-1-carbonyl)-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid

3-(4-ethylpiperazine-1-carbonyl)-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid (PubChem CID 69079299) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-(4-ethylpiperazine-1-carbonyl)-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-ethylpiperazine-1-carbonyl)-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
PubChem CID69079299
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name3-(4-ethylpiperazine-1-carbonyl)-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
SMILESCCN1CCN(C(=O)N2C=C(C(=O)O)c3[nH]c4ccccc4c3C(C)(C)C2C(C)C)CC1
InChIInChI=1S/C25H34N4O3/c1-6-27-11-13-28(14-12-27)24(32)29-15-18(23(30)31)21-20(25(4,5)22(29)16(2)3)17-9-7-8-10-19(17)26-21/h7-10,15-16,22,26H,6,11-14H2,1-5H3,(H,30,31)
InChIKeyCPTQNDXMGIMIEW-UHFFFAOYSA-N
XLogP3.97
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(4-ethylpiperazine-1-carbonyl)-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3R)-3-[(dimethylamino)methyl]piperidine-1-carbonyl]-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 69076935
3-[3-[3-(dimethylamino)propoxymethyl]piperidine-1-carbonyl]-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 69080171
propan-2-yl 12-(4-benzyl-1,4-diazepane-1-carbonyl)-15-methyl-8,12-diazatetracyclo[7.6.0.02,7.013,15]pentadeca-1(9),2,4,6,10-pentaene-10-carboxylate
CID 71188685
3-(2,3-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 69177927
1,1-dimethyl-3-propanoyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 69178448
3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 141180163
1,1-dimethyl-3-(1-methylpiperidine-3-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 69177613
3-benzoyl-2-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid
CID 68994218
1,1-dimethyl-3-[3-(2-pyrrolidin-1-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 67230908
2-[(4-ethylpiperazine-1-carbonyl)-methylamino]benzoic acid
CID 61190596
(2R)-1,1-diethyl-3,6-dihydro-2H-azepino[4,5-b]indole-2,5-dicarboxylic acid
CID 66641209
1-(4-ethylpiperazin-1-yl)-2,2-diphenylethanone
CID 2303179

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazine-1-carbonyl)-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
The IUPAC name of 3-(4-ethylpiperazine-1-carbonyl)-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid (CID 69079299) is 3-(4-ethylpiperazine-1-carbonyl)-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid.
What is the SMILES notation for 3-(4-ethylpiperazine-1-carbonyl)-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
The canonical SMILES for 3-(4-ethylpiperazine-1-carbonyl)-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid is CCN1CCN(C(=O)N2C=C(C(=O)O)c3[nH]c4ccccc4c3C(C)(C)C2C(C)C)CC1.
What is the InChIKey of 3-(4-ethylpiperazine-1-carbonyl)-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
The InChIKey is CPTQNDXMGIMIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-6-27-11-13-28(14-12-27)24(32)29-15-18(23(30)31)21-20(25(4,5)22(29)16(2)3)17-9-7-8-10-19(17)26-21/h7-10,15-16,22,26H,6,11-14H2,1-5H3,(H,30,31).
What are the key properties of 3-(4-ethylpiperazine-1-carbonyl)-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
3-(4-ethylpiperazine-1-carbonyl)-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid has a molecular weight of 438.57 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazine-1-carbonyl)-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid is sourced from PubChem (CID 69079299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).