3-[(2R)-2-[3-(2,6-difluorophenyl)prop-2-enoylamino]propyl]indole-1-carboxylic acid

C21H18F2N2O3 — CID 123476384

IUPAC3-[(2R)-2-[3-(2,6-difluorophenyl)prop-2-enoylamino]propyl]indole-1-carboxylic acid
SMILESC[C@H](Cc1cn(C(=O)O)c2ccccc12)NC(=O)C=Cc1c(F)cccc1F
InChIInChI=1S/C21H18F2N2O3/c1-13(24-20(26)10-9-16-17(22)6-4-7-18(16)23)11-14-12-25(21(27)28)19-8-3-2-5-15(14)19/h2-10,12-13H,11H2,1H3,(H,24,26)(H,27,28)/t13-/m1/s1
InChIKeyCPJQYTNGOFUQOP-CYBMUJFWSA-N
MW384.38 g/mol
LogP4.21
Rot. Bonds5

About 3-[(2R)-2-[3-(2,6-difluorophenyl)prop-2-enoylamino]propyl]indole-1-carboxylic acid

3-[(2R)-2-[3-(2,6-difluorophenyl)prop-2-enoylamino]propyl]indole-1-carboxylic acid (PubChem CID 123476384) has the molecular formula C21H18F2N2O3 and a molecular weight of 384.38 g/mol. Its IUPAC name is 3-[(2R)-2-[3-(2,6-difluorophenyl)prop-2-enoylamino]propyl]indole-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2R)-2-[3-(2,6-difluorophenyl)prop-2-enoylamino]propyl]indole-1-carboxylic acid
PubChem CID123476384
Molecular FormulaC21H18F2N2O3
Molecular Weight384.38 g/mol
Exact Mass384.13
IUPAC Name3-[(2R)-2-[3-(2,6-difluorophenyl)prop-2-enoylamino]propyl]indole-1-carboxylic acid
SMILESC[C@H](Cc1cn(C(=O)O)c2ccccc12)NC(=O)C=Cc1c(F)cccc1F
InChIInChI=1S/C21H18F2N2O3/c1-13(24-20(26)10-9-16-17(22)6-4-7-18(16)23)11-14-12-25(21(27)28)19-8-3-2-5-15(14)19/h2-10,12-13H,11H2,1H3,(H,24,26)(H,27,28)/t13-/m1/s1
InChIKeyCPJQYTNGOFUQOP-CYBMUJFWSA-N
XLogP4.21
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2R)-2-[3-(2-methylphenyl)prop-2-enoylamino]propyl]indole-1-carboxylate
CID 123643977
3-[(2R)-2-[[3-sulfanyl-2-(sulfanylmethyl)propanoyl]amino]propyl]indole-1-carboxylic acid
CID 57245447
methyl 3-[(2R)-2-[3-(2-cyanophenyl)prop-2-enoylamino]propyl]indole-1-carboxylate
CID 123429481
3-[(2R)-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]indole-1-carboxamide
CID 91035630
3-(2-chloro-6-fluorophenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 2932986
3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023614
3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2S)-2-(methylamino)propanoic acid
CID 90205467
3-[(2R)-2-aminopropyl]-4-fluoroindole-1-carboxylic acid
CID 91245126
(E)-3-(2-fluoro-6-hydroxyphenyl)-N-propan-2-ylprop-2-enamide
CID 162375362
tert-butyl N-[(2R)-1-(1-carbamoylindol-3-yl)propan-2-yl]carbamate
CID 56984917
3-(2-aminoethyl)indole-1-carboxylic acid
CID 69396073
3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 88609118

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[3-(2,6-difluorophenyl)prop-2-enoylamino]propyl]indole-1-carboxylic acid?
The IUPAC name of 3-[(2R)-2-[3-(2,6-difluorophenyl)prop-2-enoylamino]propyl]indole-1-carboxylic acid (CID 123476384) is 3-[(2R)-2-[3-(2,6-difluorophenyl)prop-2-enoylamino]propyl]indole-1-carboxylic acid.
What is the SMILES notation for 3-[(2R)-2-[3-(2,6-difluorophenyl)prop-2-enoylamino]propyl]indole-1-carboxylic acid?
The canonical SMILES for 3-[(2R)-2-[3-(2,6-difluorophenyl)prop-2-enoylamino]propyl]indole-1-carboxylic acid is C[C@H](Cc1cn(C(=O)O)c2ccccc12)NC(=O)C=Cc1c(F)cccc1F.
What is the InChIKey of 3-[(2R)-2-[3-(2,6-difluorophenyl)prop-2-enoylamino]propyl]indole-1-carboxylic acid?
The InChIKey is CPJQYTNGOFUQOP-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18F2N2O3/c1-13(24-20(26)10-9-16-17(22)6-4-7-18(16)23)11-14-12-25(21(27)28)19-8-3-2-5-15(14)19/h2-10,12-13H,11H2,1H3,(H,24,26)(H,27,28)/t13-/m1/s1.
What are the key properties of 3-[(2R)-2-[3-(2,6-difluorophenyl)prop-2-enoylamino]propyl]indole-1-carboxylic acid?
3-[(2R)-2-[3-(2,6-difluorophenyl)prop-2-enoylamino]propyl]indole-1-carboxylic acid has a molecular weight of 384.38 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[3-(2,6-difluorophenyl)prop-2-enoylamino]propyl]indole-1-carboxylic acid is sourced from PubChem (CID 123476384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).