ethyl 7-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate

C21H27N3O5 — CID 661694

IUPACethyl 7-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate
SMILESCCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CC(C)CC(C)C1)OCO3
InChIInChI=1S/C21H27N3O5/c1-4-27-21(26)20-19(14-6-16-17(29-11-28-16)7-15(14)22-20)23-18(25)10-24-8-12(2)5-13(3)9-24/h6-7,12-13,22H,4-5,8-11H2,1-3H3,(H,23,25)
InChIKeyBYSNRMANZFVQJN-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.99
Rot. Bonds5

About ethyl 7-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate

ethyl 7-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate (PubChem CID 661694) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl 7-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate
PubChem CID661694
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Nameethyl 7-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate
SMILESCCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CC(C)CC(C)C1)OCO3
InChIInChI=1S/C21H27N3O5/c1-4-27-21(26)20-19(14-6-16-17(29-11-28-16)7-15(14)22-20)23-18(25)10-24-8-12(2)5-13(3)9-24/h6-7,12-13,22H,4-5,8-11H2,1-3H3,(H,23,25)
InChIKeyBYSNRMANZFVQJN-UHFFFAOYSA-N
XLogP2.99
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 7-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate with MolForge

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Related Compounds

ethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate
CID 3784517
ethyl 5-ethoxy-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 3900647
ethyl 5,6-dimethoxy-3-[3-[(3S)-3-methylpiperidin-1-yl]propanoylamino]-1H-indole-2-carboxylate
CID 7474743
ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate
CID 663337
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 18084866
ethyl 5-bromo-3-[3-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate
CID 3435433
2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 8930661
methyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 664991
N-(2,6-diethylphenyl)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]acetamide
CID 8930429
ethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate
CID 2002434
ethyl 8-chloro-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate
CID 12823093
ethyl 5-fluoro-3-[[2-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 131664656

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate?
The IUPAC name of ethyl 7-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate (CID 661694) is ethyl 7-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate.
What is the SMILES notation for ethyl 7-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate?
The canonical SMILES for ethyl 7-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate is CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CC(C)CC(C)C1)OCO3.
What is the InChIKey of ethyl 7-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate?
The InChIKey is BYSNRMANZFVQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-4-27-21(26)20-19(14-6-16-17(29-11-28-16)7-15(14)22-20)23-18(25)10-24-8-12(2)5-13(3)9-24/h6-7,12-13,22H,4-5,8-11H2,1-3H3,(H,23,25).
What are the key properties of ethyl 7-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate?
ethyl 7-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate is sourced from PubChem (CID 661694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).