5-[(2S)-2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid

C25H28N2O5 — CID 72551599

IUPAC5-[(2S)-2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid
SMILESCC(C)C[C@H](CNC(=O)Cc1c[nH]c2ccccc12)Cc1ccc2c(c1C(=O)O)OCO2
InChIInChI=1S/C25H28N2O5/c1-15(2)9-16(10-17-7-8-21-24(32-14-31-21)23(17)25(29)30)12-27-22(28)11-18-13-26-20-6-4-3-5-19(18)20/h3-8,13,15-16,26H,9-12,14H2,1-2H3,(H,27,28)(H,29,30)/t16-/m0/s1
InChIKeyMHGZHTDTSPSYHZ-INIZCTEOSA-N
MW436.51 g/mol
LogP4.16
Rot. Bonds9

About 5-[(2S)-2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid

5-[(2S)-2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid (PubChem CID 72551599) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 5-[(2S)-2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2S)-2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid
PubChem CID72551599
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name5-[(2S)-2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid
SMILESCC(C)C[C@H](CNC(=O)Cc1c[nH]c2ccccc12)Cc1ccc2c(c1C(=O)O)OCO2
InChIInChI=1S/C25H28N2O5/c1-15(2)9-16(10-17-7-8-21-24(32-14-31-21)23(17)25(29)30)12-27-22(28)11-18-13-26-20-6-4-3-5-19(18)20/h3-8,13,15-16,26H,9-12,14H2,1-2H3,(H,27,28)(H,29,30)/t16-/m0/s1
InChIKeyMHGZHTDTSPSYHZ-INIZCTEOSA-N
XLogP4.16
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid?
The IUPAC name of 5-[(2S)-2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid (CID 72551599) is 5-[(2S)-2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid.
What is the SMILES notation for 5-[(2S)-2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid?
The canonical SMILES for 5-[(2S)-2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid is CC(C)C[C@H](CNC(=O)Cc1c[nH]c2ccccc12)Cc1ccc2c(c1C(=O)O)OCO2.
What is the InChIKey of 5-[(2S)-2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid?
The InChIKey is MHGZHTDTSPSYHZ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-15(2)9-16(10-17-7-8-21-24(32-14-31-21)23(17)25(29)30)12-27-22(28)11-18-13-26-20-6-4-3-5-19(18)20/h3-8,13,15-16,26H,9-12,14H2,1-2H3,(H,27,28)(H,29,30)/t16-/m0/s1.
What are the key properties of 5-[(2S)-2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid?
5-[(2S)-2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid has a molecular weight of 436.51 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid is sourced from PubChem (CID 72551599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).