methyl (2R)-2-acetamido-3-(7-chloro-1H-indol-3-yl)propanoate

C14H15ClN2O3 — CID 100944705

IUPACmethyl (2R)-2-acetamido-3-(7-chloro-1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2c(Cl)cccc12)NC(C)=O
InChIInChI=1S/C14H15ClN2O3/c1-8(18)17-12(14(19)20-2)6-9-7-16-13-10(9)4-3-5-11(13)15/h3-5,7,12,16H,6H2,1-2H3,(H,17,18)/t12-/m1/s1
InChIKeyPHEGKTNJVMLNPR-GFCCVEGCSA-N
MW294.74 g/mol
LogP2.04
Rot. Bonds4

About methyl (2R)-2-acetamido-3-(7-chloro-1H-indol-3-yl)propanoate

methyl (2R)-2-acetamido-3-(7-chloro-1H-indol-3-yl)propanoate (PubChem CID 100944705) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-(7-chloro-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-(7-chloro-1H-indol-3-yl)propanoate
PubChem CID100944705
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Namemethyl (2R)-2-acetamido-3-(7-chloro-1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2c(Cl)cccc12)NC(C)=O
InChIInChI=1S/C14H15ClN2O3/c1-8(18)17-12(14(19)20-2)6-9-7-16-13-10(9)4-3-5-11(13)15/h3-5,7,12,16H,6H2,1-2H3,(H,17,18)/t12-/m1/s1
InChIKeyPHEGKTNJVMLNPR-GFCCVEGCSA-N
XLogP2.04
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoic acid
CID 11336314
(2S)-2-acetamido-3-(7-iodo-1H-indol-3-yl)propanoic acid
CID 11574284
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
2-(7-chloro-1H-indol-3-yl)acetamide
CID 10703607
methyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
CID 86655445
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoate
CID 166499454
methyl 2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 75130384
methyl 2-[(2,4-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3111811
methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
CID 11219042
[(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium
CID 8599132

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-(7-chloro-1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-(7-chloro-1H-indol-3-yl)propanoate (CID 100944705) is methyl (2R)-2-acetamido-3-(7-chloro-1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-(7-chloro-1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-(7-chloro-1H-indol-3-yl)propanoate is COC(=O)[C@@H](Cc1c[nH]c2c(Cl)cccc12)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-(7-chloro-1H-indol-3-yl)propanoate?
The InChIKey is PHEGKTNJVMLNPR-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-8(18)17-12(14(19)20-2)6-9-7-16-13-10(9)4-3-5-11(13)15/h3-5,7,12,16H,6H2,1-2H3,(H,17,18)/t12-/m1/s1.
What are the key properties of methyl (2R)-2-acetamido-3-(7-chloro-1H-indol-3-yl)propanoate?
methyl (2R)-2-acetamido-3-(7-chloro-1H-indol-3-yl)propanoate has a molecular weight of 294.74 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-(7-chloro-1H-indol-3-yl)propanoate is sourced from PubChem (CID 100944705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).