(2S)-2-[(8-fluoroquinoline-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid

C21H16FN3O3 — CID 72893307

IUPAC(2S)-2-[(8-fluoroquinoline-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc2cccc(F)c2n1
InChIInChI=1S/C21H16FN3O3/c22-15-6-3-4-12-8-9-17(24-19(12)15)20(26)25-18(21(27)28)10-13-11-23-16-7-2-1-5-14(13)16/h1-9,11,18,23H,10H2,(H,25,26)(H,27,28)/t18-/m0/s1
InChIKeyBNBPNQDFIJASOU-SFHVURJKSA-N
MW377.38 g/mol
LogP3.28
Rot. Bonds5

About (2S)-2-[(8-fluoroquinoline-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[(8-fluoroquinoline-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 72893307) has the molecular formula C21H16FN3O3 and a molecular weight of 377.38 g/mol. Its IUPAC name is (2S)-2-[(8-fluoroquinoline-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(8-fluoroquinoline-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID72893307
Molecular FormulaC21H16FN3O3
Molecular Weight377.38 g/mol
Exact Mass377.12
IUPAC Name(2S)-2-[(8-fluoroquinoline-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc2cccc(F)c2n1
InChIInChI=1S/C21H16FN3O3/c22-15-6-3-4-12-8-9-17(24-19(12)15)20(26)25-18(21(27)28)10-13-11-23-16-7-2-1-5-14(13)16/h1-9,11,18,23H,10H2,(H,25,26)(H,27,28)/t18-/m0/s1
InChIKeyBNBPNQDFIJASOU-SFHVURJKSA-N
XLogP3.28
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
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CID 45339906
2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 74988650
3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid
CID 45331741
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 102051767
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
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CID 88873741
CID 88873741
(2S)-3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethoxycarbonylamino)propanoic acid
CID 54197269
(2R)-2-[(5-chlorofuran-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 124705268
(2R)-2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51519517

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8-fluoroquinoline-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[(8-fluoroquinoline-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 72893307) is (2S)-2-[(8-fluoroquinoline-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(8-fluoroquinoline-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(8-fluoroquinoline-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc2cccc(F)c2n1.
What is the InChIKey of (2S)-2-[(8-fluoroquinoline-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is BNBPNQDFIJASOU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H16FN3O3/c22-15-6-3-4-12-8-9-17(24-19(12)15)20(26)25-18(21(27)28)10-13-11-23-16-7-2-1-5-14(13)16/h1-9,11,18,23H,10H2,(H,25,26)(H,27,28)/t18-/m0/s1.
What are the key properties of (2S)-2-[(8-fluoroquinoline-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[(8-fluoroquinoline-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 377.38 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(8-fluoroquinoline-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 72893307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).