ethyl 5-bromo-3-[3-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate

C20H26BrN3O3 — CID 3435433

IUPACethyl 5-bromo-3-[3-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CCN1CCCC(C)C1
InChIInChI=1S/C20H26BrN3O3/c1-3-27-20(26)19-18(15-11-14(21)6-7-16(15)22-19)23-17(25)8-10-24-9-4-5-13(2)12-24/h6-7,11,13,22H,3-5,8-10,12H2,1-2H3,(H,23,25)
InChIKeyUIRMQYLIOLIYRX-UHFFFAOYSA-N
MW436.35 g/mol
LogP4.17
Rot. Bonds6

About ethyl 5-bromo-3-[3-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate

ethyl 5-bromo-3-[3-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate (PubChem CID 3435433) has the molecular formula C20H26BrN3O3 and a molecular weight of 436.35 g/mol. Its IUPAC name is ethyl 5-bromo-3-[3-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-[3-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate
PubChem CID3435433
Molecular FormulaC20H26BrN3O3
Molecular Weight436.35 g/mol
Exact Mass435.12
IUPAC Nameethyl 5-bromo-3-[3-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CCN1CCCC(C)C1
InChIInChI=1S/C20H26BrN3O3/c1-3-27-20(26)19-18(15-11-14(21)6-7-16(15)22-19)23-17(25)8-10-24-9-4-5-13(2)12-24/h6-7,11,13,22H,3-5,8-10,12H2,1-2H3,(H,23,25)
InChIKeyUIRMQYLIOLIYRX-UHFFFAOYSA-N
XLogP4.17
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5,6-dimethoxy-3-[3-[(3S)-3-methylpiperidin-1-yl]propanoylamino]-1H-indole-2-carboxylate
CID 7474743
methyl 5-bromo-3-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 3752743
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 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate
CID 2002434
ethyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3790297
ethyl 5-methoxy-3-[[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propanoyl]amino]-1H-indole-2-carboxylate
CID 6581781
ethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate
CID 3799403
ethyl 5-bromo-3-(2-bromohexanoylamino)-1H-indole-2-carboxylate
CID 3715613
ethyl 5-bromo-3-(3-piperidin-1-ylpropanoylamino)-1-benzofuran-2-carboxylate
CID 566805
methyl 5-chloro-3-[[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7196040
ethyl 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoylamino]-5-methoxy-1H-indole-2-carboxylate
CID 5258884

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-[3-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-[3-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate (CID 3435433) is ethyl 5-bromo-3-[3-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-[3-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-[3-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CCN1CCCC(C)C1.
What is the InChIKey of ethyl 5-bromo-3-[3-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate?
The InChIKey is UIRMQYLIOLIYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O3/c1-3-27-20(26)19-18(15-11-14(21)6-7-16(15)22-19)23-17(25)8-10-24-9-4-5-13(2)12-24/h6-7,11,13,22H,3-5,8-10,12H2,1-2H3,(H,23,25).
What are the key properties of ethyl 5-bromo-3-[3-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate?
ethyl 5-bromo-3-[3-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate has a molecular weight of 436.35 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-[3-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate is sourced from PubChem (CID 3435433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).