(2S)-2-(4-fluorophenyl)-2-[2-(1H-indol-3-yl)ethyl-(naphthalene-2-carbonyl)amino]acetic acid

C29H23FN2O3 — CID 101346045

IUPAC(2S)-2-(4-fluorophenyl)-2-[2-(1H-indol-3-yl)ethyl-(naphthalene-2-carbonyl)amino]acetic acid
SMILESO=C(O)[C@H](c1ccc(F)cc1)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C29H23FN2O3/c30-24-13-11-20(12-14-24)27(29(34)35)32(16-15-23-18-31-26-8-4-3-7-25(23)26)28(33)22-10-9-19-5-1-2-6-21(19)17-22/h1-14,17-18,27,31H,15-16H2,(H,34,35)/t27-/m0/s1
InChIKeyULYYWCRKNBHIIS-MHZLTWQESA-N
MW466.51 g/mol
LogP5.97
Rot. Bonds7

About (2S)-2-(4-fluorophenyl)-2-[2-(1H-indol-3-yl)ethyl-(naphthalene-2-carbonyl)amino]acetic acid

(2S)-2-(4-fluorophenyl)-2-[2-(1H-indol-3-yl)ethyl-(naphthalene-2-carbonyl)amino]acetic acid (PubChem CID 101346045) has the molecular formula C29H23FN2O3 and a molecular weight of 466.51 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenyl)-2-[2-(1H-indol-3-yl)ethyl-(naphthalene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenyl)-2-[2-(1H-indol-3-yl)ethyl-(naphthalene-2-carbonyl)amino]acetic acid
PubChem CID101346045
Molecular FormulaC29H23FN2O3
Molecular Weight466.51 g/mol
Exact Mass466.17
IUPAC Name(2S)-2-(4-fluorophenyl)-2-[2-(1H-indol-3-yl)ethyl-(naphthalene-2-carbonyl)amino]acetic acid
SMILESO=C(O)[C@H](c1ccc(F)cc1)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C29H23FN2O3/c30-24-13-11-20(12-14-24)27(29(34)35)32(16-15-23-18-31-26-8-4-3-7-25(23)26)28(33)22-10-9-19-5-1-2-6-21(19)17-22/h1-14,17-18,27,31H,15-16H2,(H,34,35)/t27-/m0/s1
InChIKeyULYYWCRKNBHIIS-MHZLTWQESA-N
XLogP5.97
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-phenylmethoxyphenyl)methyl]benzamide
CID 42698598
4-fluoro-N-[2-(1H-indol-3-yl)ethyl]-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 6968265
N-[2-(1H-indol-3-yl)ethyl]benzohydrazide
CID 151440969
4-fluoro-N-[2-(1H-indol-3-yl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide;hydrochloride
CID 126476335
N-[2-(1H-indol-3-yl)ethyl]-N,3-dimethylbenzamide
CID 11493048
N'-[2-(1H-indol-3-yl)acetyl]naphthalene-2-carbohydrazide
CID 31828968
N-cyclopropyl-4-fluoro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
CID 4131063
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 4123268
(3R)-3-(1H-indol-3-yl)-3-naphthalen-2-yl-1-phenylpropan-1-one
CID 139224809
2-(1H-indol-3-yl)-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 40810685
N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-3-methylbenzamide
CID 42777103
N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide
CID 42777098

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenyl)-2-[2-(1H-indol-3-yl)ethyl-(naphthalene-2-carbonyl)amino]acetic acid?
The IUPAC name of (2S)-2-(4-fluorophenyl)-2-[2-(1H-indol-3-yl)ethyl-(naphthalene-2-carbonyl)amino]acetic acid (CID 101346045) is (2S)-2-(4-fluorophenyl)-2-[2-(1H-indol-3-yl)ethyl-(naphthalene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-(4-fluorophenyl)-2-[2-(1H-indol-3-yl)ethyl-(naphthalene-2-carbonyl)amino]acetic acid?
The canonical SMILES for (2S)-2-(4-fluorophenyl)-2-[2-(1H-indol-3-yl)ethyl-(naphthalene-2-carbonyl)amino]acetic acid is O=C(O)[C@H](c1ccc(F)cc1)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc2ccccc2c1.
What is the InChIKey of (2S)-2-(4-fluorophenyl)-2-[2-(1H-indol-3-yl)ethyl-(naphthalene-2-carbonyl)amino]acetic acid?
The InChIKey is ULYYWCRKNBHIIS-MHZLTWQESA-N. The full InChI is InChI=1S/C29H23FN2O3/c30-24-13-11-20(12-14-24)27(29(34)35)32(16-15-23-18-31-26-8-4-3-7-25(23)26)28(33)22-10-9-19-5-1-2-6-21(19)17-22/h1-14,17-18,27,31H,15-16H2,(H,34,35)/t27-/m0/s1.
What are the key properties of (2S)-2-(4-fluorophenyl)-2-[2-(1H-indol-3-yl)ethyl-(naphthalene-2-carbonyl)amino]acetic acid?
(2S)-2-(4-fluorophenyl)-2-[2-(1H-indol-3-yl)ethyl-(naphthalene-2-carbonyl)amino]acetic acid has a molecular weight of 466.51 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenyl)-2-[2-(1H-indol-3-yl)ethyl-(naphthalene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 101346045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).