2-acetamido-3-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]propanoic acid

C23H24N2O4 — CID 167891871

IUPAC2-acetamido-3-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]propanoic acid
SMILESCC(=O)NC(Cc1c[nH]c2ccc(-c3ccc(C4(CO)CC4)cc3)cc12)C(=O)O
InChIInChI=1S/C23H24N2O4/c1-14(27)25-21(22(28)29)11-17-12-24-20-7-4-16(10-19(17)20)15-2-5-18(6-3-15)23(13-26)8-9-23/h2-7,10,12,21,24,26H,8-9,11,13H2,1H3,(H,25,27)(H,28,29)
InChIKeyDCJREFJJRCLCIG-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.99
Rot. Bonds7

About 2-acetamido-3-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]propanoic acid

2-acetamido-3-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]propanoic acid (PubChem CID 167891871) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-acetamido-3-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]propanoic acid
PubChem CID167891871
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name2-acetamido-3-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]propanoic acid
SMILESCC(=O)NC(Cc1c[nH]c2ccc(-c3ccc(C4(CO)CC4)cc3)cc12)C(=O)O
InChIInChI=1S/C23H24N2O4/c1-14(27)25-21(22(28)29)11-17-12-24-20-7-4-16(10-19(17)20)15-2-5-18(6-3-15)23(13-26)8-9-23/h2-7,10,12,21,24,26H,8-9,11,13H2,1H3,(H,25,27)(H,28,29)
InChIKeyDCJREFJJRCLCIG-UHFFFAOYSA-N
XLogP2.99
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-3-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoic acid
CID 71504884
(2S)-2-[[(2S)-2-acetamido-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10216569
2-acetamido-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 2735234
2-acetamido-3-(6-amino-1H-indol-3-yl)propanoic acid
CID 166609016
N-[1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
CID 166216090
2-acetamido-3-(5-bromo-6-chloro-1H-indol-3-yl)propanoic acid
CID 166609238
[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl] formate
CID 174717725
2-acetamido-3-(6-methoxy-1H-indol-3-yl)propanoic acid
CID 22309405
3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 119257947
(2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid;morpholine
CID 86738095
(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 25111495
3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid
CID 119257930

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]propanoic acid?
The IUPAC name of 2-acetamido-3-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]propanoic acid (CID 167891871) is 2-acetamido-3-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]propanoic acid is CC(=O)NC(Cc1c[nH]c2ccc(-c3ccc(C4(CO)CC4)cc3)cc12)C(=O)O.
What is the InChIKey of 2-acetamido-3-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]propanoic acid?
The InChIKey is DCJREFJJRCLCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-14(27)25-21(22(28)29)11-17-12-24-20-7-4-16(10-19(17)20)15-2-5-18(6-3-15)23(13-26)8-9-23/h2-7,10,12,21,24,26H,8-9,11,13H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 2-acetamido-3-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]propanoic acid?
2-acetamido-3-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]propanoic acid has a molecular weight of 392.46 g/mol, XLogP of 2.99, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 167891871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).