2-[2-[(6-chloro-2,3-dihydro-1H-inden-5-yl)amino]-2-phenylacetyl]oxyacetic acid

C19H18ClNO4 — CID 91196220

IUPAC2-[2-[(6-chloro-2,3-dihydro-1H-inden-5-yl)amino]-2-phenylacetyl]oxyacetic acid
SMILESO=C(O)COC(=O)C(Nc1cc2c(cc1Cl)CCC2)c1ccccc1
InChIInChI=1S/C19H18ClNO4/c20-15-9-13-7-4-8-14(13)10-16(15)21-18(12-5-2-1-3-6-12)19(24)25-11-17(22)23/h1-3,5-6,9-10,18,21H,4,7-8,11H2,(H,22,23)
InChIKeySJBOSQGUAPDONV-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.61
Rot. Bonds6

About 2-[2-[(6-chloro-2,3-dihydro-1H-inden-5-yl)amino]-2-phenylacetyl]oxyacetic acid

2-[2-[(6-chloro-2,3-dihydro-1H-inden-5-yl)amino]-2-phenylacetyl]oxyacetic acid (PubChem CID 91196220) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is 2-[2-[(6-chloro-2,3-dihydro-1H-inden-5-yl)amino]-2-phenylacetyl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-[(6-chloro-2,3-dihydro-1H-inden-5-yl)amino]-2-phenylacetyl]oxyacetic acid
PubChem CID91196220
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Name2-[2-[(6-chloro-2,3-dihydro-1H-inden-5-yl)amino]-2-phenylacetyl]oxyacetic acid
SMILESO=C(O)COC(=O)C(Nc1cc2c(cc1Cl)CCC2)c1ccccc1
InChIInChI=1S/C19H18ClNO4/c20-15-9-13-7-4-8-14(13)10-16(15)21-18(12-5-2-1-3-6-12)19(24)25-11-17(22)23/h1-3,5-6,9-10,18,21H,4,7-8,11H2,(H,22,23)
InChIKeySJBOSQGUAPDONV-UHFFFAOYSA-N
XLogP3.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-chloro-2,3-dihydro-1H-inden-5-yl)amino]-2-phenylacetyl]oxyacetic acid?
The IUPAC name of 2-[2-[(6-chloro-2,3-dihydro-1H-inden-5-yl)amino]-2-phenylacetyl]oxyacetic acid (CID 91196220) is 2-[2-[(6-chloro-2,3-dihydro-1H-inden-5-yl)amino]-2-phenylacetyl]oxyacetic acid.
What is the SMILES notation for 2-[2-[(6-chloro-2,3-dihydro-1H-inden-5-yl)amino]-2-phenylacetyl]oxyacetic acid?
The canonical SMILES for 2-[2-[(6-chloro-2,3-dihydro-1H-inden-5-yl)amino]-2-phenylacetyl]oxyacetic acid is O=C(O)COC(=O)C(Nc1cc2c(cc1Cl)CCC2)c1ccccc1.
What is the InChIKey of 2-[2-[(6-chloro-2,3-dihydro-1H-inden-5-yl)amino]-2-phenylacetyl]oxyacetic acid?
The InChIKey is SJBOSQGUAPDONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4/c20-15-9-13-7-4-8-14(13)10-16(15)21-18(12-5-2-1-3-6-12)19(24)25-11-17(22)23/h1-3,5-6,9-10,18,21H,4,7-8,11H2,(H,22,23).
What are the key properties of 2-[2-[(6-chloro-2,3-dihydro-1H-inden-5-yl)amino]-2-phenylacetyl]oxyacetic acid?
2-[2-[(6-chloro-2,3-dihydro-1H-inden-5-yl)amino]-2-phenylacetyl]oxyacetic acid has a molecular weight of 359.81 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-chloro-2,3-dihydro-1H-inden-5-yl)amino]-2-phenylacetyl]oxyacetic acid is sourced from PubChem (CID 91196220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).