(2R)-2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanoic acid

C19H17ClFN3O3 — CID 51519517

IUPAC(2R)-2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(NCc1c(F)cccc1Cl)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C19H17ClFN3O3/c20-14-5-3-6-15(21)13(14)10-23-19(27)24-17(18(25)26)8-11-9-22-16-7-2-1-4-12(11)16/h1-7,9,17,22H,8,10H2,(H,25,26)(H2,23,24,27)/t17-/m1/s1
InChIKeyOQWGQDDTPGRVJM-QGZVFWFLSA-N
MW389.81 g/mol
LogP3.46
Rot. Bonds6

About (2R)-2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51519517) has the molecular formula C19H17ClFN3O3 and a molecular weight of 389.81 g/mol. Its IUPAC name is (2R)-2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID51519517
Molecular FormulaC19H17ClFN3O3
Molecular Weight389.81 g/mol
Exact Mass389.09
IUPAC Name(2R)-2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(NCc1c(F)cccc1Cl)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C19H17ClFN3O3/c20-14-5-3-6-15(21)13(14)10-23-19(27)24-17(18(25)26)8-11-9-22-16-7-2-1-4-12(11)16/h1-7,9,17,22H,8,10H2,(H,25,26)(H2,23,24,27)/t17-/m1/s1
InChIKeyOQWGQDDTPGRVJM-QGZVFWFLSA-N
XLogP3.46
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(2,6-dichlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19785881
3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid
CID 45331741
(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51990843
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanamide
CID 10340528
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 45339906
(2R)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51992799
3-(1H-indol-3-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methylcarbamoylamino]propanoic acid
CID 45332027
(2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 41119859
(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51519398
2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 5144117

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 51519517) is (2R)-2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(NCc1c(F)cccc1Cl)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is OQWGQDDTPGRVJM-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17ClFN3O3/c20-14-5-3-6-15(21)13(14)10-23-19(27)24-17(18(25)26)8-11-9-22-16-7-2-1-4-12(11)16/h1-7,9,17,22H,8,10H2,(H,25,26)(H2,23,24,27)/t17-/m1/s1.
What are the key properties of (2R)-2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 389.81 g/mol, XLogP of 3.46, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51519517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).