methyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-4-methoxy-1H-indole-2-carboxylate

C21H29N3O4 — CID 664364

IUPACmethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-4-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CC(C)CC(C)C1
InChIInChI=1S/C21H29N3O4/c1-13-10-14(2)12-24(11-13)9-8-17(25)23-19-18-15(6-5-7-16(18)27-3)22-20(19)21(26)28-4/h5-7,13-14,22H,8-12H2,1-4H3,(H,23,25)
InChIKeyYTHLYXPBUCXYRK-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.27
Rot. Bonds6

About methyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-4-methoxy-1H-indole-2-carboxylate

methyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-4-methoxy-1H-indole-2-carboxylate (PubChem CID 664364) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-4-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-4-methoxy-1H-indole-2-carboxylate
PubChem CID664364
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Namemethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-4-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CC(C)CC(C)C1
InChIInChI=1S/C21H29N3O4/c1-13-10-14(2)12-24(11-13)9-8-17(25)23-19-18-15(6-5-7-16(18)27-3)22-20(19)21(26)28-4/h5-7,13-14,22H,8-12H2,1-4H3,(H,23,25)
InChIKeyYTHLYXPBUCXYRK-UHFFFAOYSA-N
XLogP3.27
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-4-methoxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-4-methoxy-1H-indole-2-carboxylate (CID 664364) is methyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-4-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-4-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-4-methoxy-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CC(C)CC(C)C1.
What is the InChIKey of methyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-4-methoxy-1H-indole-2-carboxylate?
The InChIKey is YTHLYXPBUCXYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-13-10-14(2)12-24(11-13)9-8-17(25)23-19-18-15(6-5-7-16(18)27-3)22-20(19)21(26)28-4/h5-7,13-14,22H,8-12H2,1-4H3,(H,23,25).
What are the key properties of methyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-4-methoxy-1H-indole-2-carboxylate?
methyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-4-methoxy-1H-indole-2-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-4-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 664364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).