potassium 2-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-fluoro-1H-indol-3-yl)propanoate

C18H13Cl2FKN3O3 — CID 146076622

IUPACpotassium 2-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-fluoro-1H-indol-3-yl)propanoate
SMILESO=C(Nc1ccc(Cl)cc1Cl)NC(Cc1c[nH]c2cccc(F)c12)C(=O)[O-].[K+]
InChIInChI=1S/C18H14Cl2FN3O3.K/c19-10-4-5-13(11(20)7-10)23-18(27)24-15(17(25)26)6-9-8-22-14-3-1-2-12(21)16(9)14;/h1-5,7-8,15,22H,6H2,(H,25,26)(H2,23,24,27);/q;+1/p-1
InChIKeyQRXLVTUOWIVIIK-UHFFFAOYSA-M
MW448.32 g/mol
LogP0.10
Rot. Bonds5

About potassium 2-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-fluoro-1H-indol-3-yl)propanoate

potassium 2-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-fluoro-1H-indol-3-yl)propanoate (PubChem CID 146076622) has the molecular formula C18H13Cl2FKN3O3 and a molecular weight of 448.32 g/mol. Its IUPAC name is potassium 2-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-fluoro-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namepotassium 2-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-fluoro-1H-indol-3-yl)propanoate
PubChem CID146076622
Molecular FormulaC18H13Cl2FKN3O3
Molecular Weight448.32 g/mol
Exact Mass447.00
IUPAC Namepotassium 2-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-fluoro-1H-indol-3-yl)propanoate
SMILESO=C(Nc1ccc(Cl)cc1Cl)NC(Cc1c[nH]c2cccc(F)c12)C(=O)[O-].[K+]
InChIInChI=1S/C18H14Cl2FN3O3.K/c19-10-4-5-13(11(20)7-10)23-18(27)24-15(17(25)26)6-9-8-22-14-3-1-2-12(21)16(9)14;/h1-5,7-8,15,22H,6H2,(H,25,26)(H2,23,24,27);/q;+1/p-1
InChIKeyQRXLVTUOWIVIIK-UHFFFAOYSA-M
XLogP0.10
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluoro-1H-indol-3-yl)-4-methyl-2-(phosphanylamino)pentan-3-one
CID 177194442
3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 139519420
2-[(5-chlorofuran-2-carbonyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid
CID 167862017
3-(4-fluoro-1H-indol-3-yl)-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 167733017
1-[1-[2-(2,4-dichlorophenyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-3-(2,6-difluorophenyl)urea
CID 142632468
N-[1-(4-acetamido-2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 86945334
(2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid
CID 177451224
1-(2-chloro-6-fluorophenyl)-3-(2,4-dichlorophenyl)urea
CID 108896387
2-[(4-bromo-2-methylsulfanylbenzoyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid
CID 166333876
(2R)-2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51519517
2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane
CID 145142426
(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 7033653

Frequently Asked Questions

What is the IUPAC name of potassium 2-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-fluoro-1H-indol-3-yl)propanoate?
The IUPAC name of potassium 2-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-fluoro-1H-indol-3-yl)propanoate (CID 146076622) is potassium 2-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-fluoro-1H-indol-3-yl)propanoate.
What is the SMILES notation for potassium 2-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-fluoro-1H-indol-3-yl)propanoate?
The canonical SMILES for potassium 2-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-fluoro-1H-indol-3-yl)propanoate is O=C(Nc1ccc(Cl)cc1Cl)NC(Cc1c[nH]c2cccc(F)c12)C(=O)[O-].[K+].
What is the InChIKey of potassium 2-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-fluoro-1H-indol-3-yl)propanoate?
The InChIKey is QRXLVTUOWIVIIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14Cl2FN3O3.K/c19-10-4-5-13(11(20)7-10)23-18(27)24-15(17(25)26)6-9-8-22-14-3-1-2-12(21)16(9)14;/h1-5,7-8,15,22H,6H2,(H,25,26)(H2,23,24,27);/q;+1/p-1.
What are the key properties of potassium 2-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-fluoro-1H-indol-3-yl)propanoate?
potassium 2-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-fluoro-1H-indol-3-yl)propanoate has a molecular weight of 448.32 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-fluoro-1H-indol-3-yl)propanoate is sourced from PubChem (CID 146076622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).