2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid

C19H16FN3O5 — CID 102554220

IUPAC2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid
SMILESO=C(Nc1ccc2c(c1)OCO2)NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O
InChIInChI=1S/C19H16FN3O5/c20-11-1-3-13-10(8-21-14(13)6-11)5-15(18(24)25)23-19(26)22-12-2-4-16-17(7-12)28-9-27-16/h1-4,6-8,15,21H,5,9H2,(H,24,25)(H2,22,23,26)
InChIKeyXDURUSXDDGFTMN-UHFFFAOYSA-N
MW385.35 g/mol
LogP2.85
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid

2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid (PubChem CID 102554220) has the molecular formula C19H16FN3O5 and a molecular weight of 385.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid
PubChem CID102554220
Molecular FormulaC19H16FN3O5
Molecular Weight385.35 g/mol
Exact Mass385.11
IUPAC Name2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid
SMILESO=C(Nc1ccc2c(c1)OCO2)NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O
InChIInChI=1S/C19H16FN3O5/c20-11-1-3-13-10(8-21-14(13)6-11)5-15(18(24)25)23-19(26)22-12-2-4-16-17(7-12)28-9-27-16/h1-4,6-8,15,21H,5,9H2,(H,24,25)(H2,22,23,26)
InChIKeyXDURUSXDDGFTMN-UHFFFAOYSA-N
XLogP2.85
TPSA112.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 119037268
2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018483
(2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[(2R)-oxolane-2-carbonyl]amino]propanoic acid
CID 124705169
1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea
CID 46286172
(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid
CID 107565829
2-[(4-chloro-2-fluorobenzoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 146075876
3-(6-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23340088
(2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[2-[(2R)-oxolan-2-yl]acetyl]amino]propanoic acid
CID 124705140
(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51519398
(2S)-2-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 97233878
N-(1,3-benzodioxol-5-yl)-2-(6-fluoro-1H-indol-3-yl)-N-methylacetamide
CID 167803421
3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309421

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid (CID 102554220) is 2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid is O=C(Nc1ccc2c(c1)OCO2)NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
The InChIKey is XDURUSXDDGFTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O5/c20-11-1-3-13-10(8-21-14(13)6-11)5-15(18(24)25)23-19(26)22-12-2-4-16-17(7-12)28-9-27-16/h1-4,6-8,15,21H,5,9H2,(H,24,25)(H2,22,23,26).
What are the key properties of 2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid has a molecular weight of 385.35 g/mol, XLogP of 2.85, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 102554220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).