(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

C18H17FN2O2 — CID 51987410

IUPAC(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)NCc1ccc(F)cc1
InChIInChI=1S/C18H17FN2O2/c19-14-7-5-12(6-8-14)10-20-17(18(22)23)9-13-11-21-16-4-2-1-3-15(13)16/h1-8,11,17,20-21H,9-10H2,(H,22,23)/t17-/m1/s1
InChIKeySXOWPDXMIPYSMI-QGZVFWFLSA-N
MW312.34 g/mol
LogP3.09
Rot. Bonds6

About (2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51987410) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is (2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID51987410
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Name(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)NCc1ccc(F)cc1
InChIInChI=1S/C18H17FN2O2/c19-14-7-5-12(6-8-14)10-20-17(18(22)23)9-13-11-21-16-4-2-1-3-15(13)16/h1-8,11,17,20-21H,9-10H2,(H,22,23)/t17-/m1/s1
InChIKeySXOWPDXMIPYSMI-QGZVFWFLSA-N
XLogP3.09
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 68812625
2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 17213314
(2S)-2-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 125115130
(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid
CID 51997757
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465
(2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29223982
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid
CID 88772497
(2S)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51997906
(2S)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987444

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 51987410) is (2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NCc1ccc(F)cc1.
What is the InChIKey of (2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is SXOWPDXMIPYSMI-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H17FN2O2/c19-14-7-5-12(6-8-14)10-20-17(18(22)23)9-13-11-21-16-4-2-1-3-15(13)16/h1-8,11,17,20-21H,9-10H2,(H,22,23)/t17-/m1/s1.
What are the key properties of (2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 312.34 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51987410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).