methyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate

C18H23N3O3 — CID 658228

IUPACmethyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCCCCC1
InChIInChI=1S/C18H23N3O3/c1-24-18(23)17-16(13-8-4-5-9-14(13)19-17)20-15(22)12-21-10-6-2-3-7-11-21/h4-5,8-9,19H,2-3,6-7,10-12H2,1H3,(H,20,22)
InChIKeyNYKAEXUQCRMOFL-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.77
Rot. Bonds4

About methyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate

methyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 658228) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate
PubChem CID658228
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Namemethyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCCCCC1
InChIInChI=1S/C18H23N3O3/c1-24-18(23)17-16(13-8-4-5-9-14(13)19-17)20-15(22)12-21-10-6-2-3-7-11-21/h4-5,8-9,19H,2-3,6-7,10-12H2,1H3,(H,20,22)
InChIKeyNYKAEXUQCRMOFL-UHFFFAOYSA-N
XLogP2.77
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate with MolForge

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Related Compounds

methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 56689811
methyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 664991
methyl 3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate
CID 930919
cyclohexyl-[2-[(2-methoxycarbonyl-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium
CID 6955314
methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
CID 4678285
methyl 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 2004173
methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
CID 4019750
methyl 5-bromo-3-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 3752743
methyl 3-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7390622
methyl 5-chloro-3-[[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7196040
methyl 5-chloro-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 1414494
methyl 2-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 892472

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate (CID 658228) is methyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCCCCC1.
What is the InChIKey of methyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is NYKAEXUQCRMOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-24-18(23)17-16(13-8-4-5-9-14(13)19-17)20-15(22)12-21-10-6-2-3-7-11-21/h4-5,8-9,19H,2-3,6-7,10-12H2,1H3,(H,20,22).
What are the key properties of methyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
methyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 658228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).