ethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate

C22H31N3O4 — CID 3784517

IUPACethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CC(C)CC(C)C1
InChIInChI=1S/C22H31N3O4/c1-5-29-22(27)21-20(17-11-16(28-4)6-7-18(17)23-21)24-19(26)8-9-25-12-14(2)10-15(3)13-25/h6-7,11,14-15,23H,5,8-10,12-13H2,1-4H3,(H,24,26)
InChIKeyGXQMSWKNMKTJBC-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.66
Rot. Bonds7

About ethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate

ethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate (PubChem CID 3784517) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate
PubChem CID3784517
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Nameethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CC(C)CC(C)C1
InChIInChI=1S/C22H31N3O4/c1-5-29-22(27)21-20(17-11-16(28-4)6-7-18(17)23-21)24-19(26)8-9-25-12-14(2)10-15(3)13-25/h6-7,11,14-15,23H,5,8-10,12-13H2,1-4H3,(H,24,26)
InChIKeyGXQMSWKNMKTJBC-UHFFFAOYSA-N
XLogP3.66
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate
CID 3799403
ethyl 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoylamino]-5-methoxy-1H-indole-2-carboxylate
CID 5258884
ethyl 5-bromo-3-[3-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate
CID 3435433
ethyl 3-(ethoxycarbonylamino)-5-methoxy-1H-indole-2-carboxylate
CID 6615701
ethyl 5,6-dimethoxy-3-[3-[(3S)-3-methylpiperidin-1-yl]propanoylamino]-1H-indole-2-carboxylate
CID 7474743
ethyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3790297
[2-[(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)amino]-2-oxoethyl]-diethylazanium
CID 6944330
ethyl 5-ethoxy-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 3900647
ethyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3470366
ethyl 5-methoxy-3-[[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propanoyl]amino]-1H-indole-2-carboxylate
CID 6581781
methyl 3-[3-(4-ethoxycarbonylpiperidin-1-yl)propanoylamino]-6-methoxy-1H-indole-2-carboxylate
CID 4269929
ethyl 5-ethoxy-3-[[2-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 41010880

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate (CID 3784517) is ethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CC(C)CC(C)C1.
What is the InChIKey of ethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate?
The InChIKey is GXQMSWKNMKTJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-5-29-22(27)21-20(17-11-16(28-4)6-7-18(17)23-21)24-19(26)8-9-25-12-14(2)10-15(3)13-25/h6-7,11,14-15,23H,5,8-10,12-13H2,1-4H3,(H,24,26).
What are the key properties of ethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate?
ethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 3784517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).