(2R)-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydroindole-2-carboxylic acid

C16H19ClN2O5 — CID 20716534

IUPAC(2R)-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=O)N1c2ccc(Cl)cc2C[C@@H]1C(=O)O
InChIInChI=1S/C16H19ClN2O5/c1-16(2,3)24-15(23)18-8-13(20)19-11-5-4-10(17)6-9(11)7-12(19)14(21)22/h4-6,12H,7-8H2,1-3H3,(H,18,23)(H,21,22)/t12-/m1/s1
InChIKeyGWUHIFRNEVQCQP-GFCCVEGCSA-N
MW354.79 g/mol
LogP2.21
Rot. Bonds3

About (2R)-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydroindole-2-carboxylic acid

(2R)-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 20716534) has the molecular formula C16H19ClN2O5 and a molecular weight of 354.79 g/mol. Its IUPAC name is (2R)-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID20716534
Molecular FormulaC16H19ClN2O5
Molecular Weight354.79 g/mol
Exact Mass354.10
IUPAC Name(2R)-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=O)N1c2ccc(Cl)cc2C[C@@H]1C(=O)O
InChIInChI=1S/C16H19ClN2O5/c1-16(2,3)24-15(23)18-8-13(20)19-11-5-4-10(17)6-9(11)7-12(19)14(21)22/h4-6,12H,7-8H2,1-3H3,(H,18,23)(H,21,22)/t12-/m1/s1
InChIKeyGWUHIFRNEVQCQP-GFCCVEGCSA-N
XLogP2.21
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2R)-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydroindole-2-carboxylic acid (CID 20716534) is (2R)-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2R)-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2R)-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydroindole-2-carboxylic acid is CC(C)(C)OC(=O)NCC(=O)N1c2ccc(Cl)cc2C[C@@H]1C(=O)O.
What is the InChIKey of (2R)-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is GWUHIFRNEVQCQP-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19ClN2O5/c1-16(2,3)24-15(23)18-8-13(20)19-11-5-4-10(17)6-9(11)7-12(19)14(21)22/h4-6,12H,7-8H2,1-3H3,(H,18,23)(H,21,22)/t12-/m1/s1.
What are the key properties of (2R)-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydroindole-2-carboxylic acid?
(2R)-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 354.79 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 20716534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).