2-[(1S)-5-(4-carbamoyl-2-chlorophenoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid

C18H16ClNO4 — CID 24985556

IUPAC2-[(1S)-5-(4-carbamoyl-2-chlorophenoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESNC(=O)c1ccc(Oc2ccc3c(c2)CC[C@H]3CC(=O)O)c(Cl)c1
InChIInChI=1S/C18H16ClNO4/c19-15-8-12(18(20)23)3-6-16(15)24-13-4-5-14-10(7-13)1-2-11(14)9-17(21)22/h3-8,11H,1-2,9H2,(H2,20,23)(H,21,22)/t11-/m0/s1
InChIKeyRNMUKBQQDNYXRM-NSHDSACASA-N
MW345.78 g/mol
LogP3.74
Rot. Bonds5

About 2-[(1S)-5-(4-carbamoyl-2-chlorophenoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-(4-carbamoyl-2-chlorophenoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 24985556) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is 2-[(1S)-5-(4-carbamoyl-2-chlorophenoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-(4-carbamoyl-2-chlorophenoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID24985556
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name2-[(1S)-5-(4-carbamoyl-2-chlorophenoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESNC(=O)c1ccc(Oc2ccc3c(c2)CC[C@H]3CC(=O)O)c(Cl)c1
InChIInChI=1S/C18H16ClNO4/c19-15-8-12(18(20)23)3-6-16(15)24-13-4-5-14-10(7-13)1-2-11(14)9-17(21)22/h3-8,11H,1-2,9H2,(H2,20,23)(H,21,22)/t11-/m0/s1
InChIKeyRNMUKBQQDNYXRM-NSHDSACASA-N
XLogP3.74
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-(4-carbamoyl-2-chlorophenoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-(4-carbamoyl-2-chlorophenoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 24985556) is 2-[(1S)-5-(4-carbamoyl-2-chlorophenoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-(4-carbamoyl-2-chlorophenoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-(4-carbamoyl-2-chlorophenoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid is NC(=O)c1ccc(Oc2ccc3c(c2)CC[C@H]3CC(=O)O)c(Cl)c1.
What is the InChIKey of 2-[(1S)-5-(4-carbamoyl-2-chlorophenoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is RNMUKBQQDNYXRM-NSHDSACASA-N. The full InChI is InChI=1S/C18H16ClNO4/c19-15-8-12(18(20)23)3-6-16(15)24-13-4-5-14-10(7-13)1-2-11(14)9-17(21)22/h3-8,11H,1-2,9H2,(H2,20,23)(H,21,22)/t11-/m0/s1.
What are the key properties of 2-[(1S)-5-(4-carbamoyl-2-chlorophenoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-(4-carbamoyl-2-chlorophenoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 345.78 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-(4-carbamoyl-2-chlorophenoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 24985556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).