3-(1H-indol-3-yl)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]propanamide

C18H25N3O4 — CID 11089330

IUPAC3-(1H-indol-3-yl)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]propanamide
SMILESC[C@@H]1N[C@H](CNC(=O)CCc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H25N3O4/c1-10-16(23)18(25)17(24)14(21-10)9-20-15(22)7-6-11-8-19-13-5-3-2-4-12(11)13/h2-5,8,10,14,16-19,21,23-25H,6-7,9H2,1H3,(H,20,22)/t10-,14+,16+,17+,18+/m0/s1
InChIKeyQUTVJEWHGONWDR-YCIWZXPNSA-N
MW347.42 g/mol
LogP-0.34
Rot. Bonds5

About 3-(1H-indol-3-yl)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]propanamide

3-(1H-indol-3-yl)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]propanamide (PubChem CID 11089330) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]propanamide
PubChem CID11089330
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name3-(1H-indol-3-yl)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]propanamide
SMILESC[C@@H]1N[C@H](CNC(=O)CCc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H25N3O4/c1-10-16(23)18(25)17(24)14(21-10)9-20-15(22)7-6-11-8-19-13-5-3-2-4-12(11)13/h2-5,8,10,14,16-19,21,23-25H,6-7,9H2,1H3,(H,20,22)/t10-,14+,16+,17+,18+/m0/s1
InChIKeyQUTVJEWHGONWDR-YCIWZXPNSA-N
XLogP-0.34
TPSA117.61 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.42
LogP ≤ 5-0.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]propanamide?
The IUPAC name of 3-(1H-indol-3-yl)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]propanamide (CID 11089330) is 3-(1H-indol-3-yl)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]propanamide.
What is the SMILES notation for 3-(1H-indol-3-yl)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]propanamide?
The canonical SMILES for 3-(1H-indol-3-yl)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]propanamide is C[C@@H]1N[C@H](CNC(=O)CCc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 3-(1H-indol-3-yl)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]propanamide?
The InChIKey is QUTVJEWHGONWDR-YCIWZXPNSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-10-16(23)18(25)17(24)14(21-10)9-20-15(22)7-6-11-8-19-13-5-3-2-4-12(11)13/h2-5,8,10,14,16-19,21,23-25H,6-7,9H2,1H3,(H,20,22)/t10-,14+,16+,17+,18+/m0/s1.
What are the key properties of 3-(1H-indol-3-yl)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]propanamide?
3-(1H-indol-3-yl)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]propanamide has a molecular weight of 347.42 g/mol, XLogP of -0.34, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]propanamide is sourced from PubChem (CID 11089330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).