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

C20H22N2O3 — CID 70091740

IUPAC2-[4-(5-carbamoyl-2,3-dihydro-1H-inden-1-yl)-2,3-dimethylanilino]acetic acid
SMILESCc1c(NCC(=O)O)ccc(C2CCc3cc(C(N)=O)ccc32)c1C
InChIInChI=1S/C20H22N2O3/c1-11-12(2)18(22-10-19(23)24)8-7-15(11)17-6-3-13-9-14(20(21)25)4-5-16(13)17/h4-5,7-9,17,22H,3,6,10H2,1-2H3,(H2,21,25)(H,23,24)
InChIKeyHFFOARJDUUXGNW-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.98
Rot. Bonds5

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

2-[4-(5-carbamoyl-2,3-dihydro-1H-inden-1-yl)-2,3-dimethylanilino]acetic acid (PubChem CID 70091740) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[4-(5-carbamoyl-2,3-dihydro-1H-inden-1-yl)-2,3-dimethylanilino]acetic acid.

Molecular Properties

Compound Name2-[4-(5-carbamoyl-2,3-dihydro-1H-inden-1-yl)-2,3-dimethylanilino]acetic acid
PubChem CID70091740
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name2-[4-(5-carbamoyl-2,3-dihydro-1H-inden-1-yl)-2,3-dimethylanilino]acetic acid
SMILESCc1c(NCC(=O)O)ccc(C2CCc3cc(C(N)=O)ccc32)c1C
InChIInChI=1S/C20H22N2O3/c1-11-12(2)18(22-10-19(23)24)8-7-15(11)17-6-3-13-9-14(20(21)25)4-5-16(13)17/h4-5,7-9,17,22H,3,6,10H2,1-2H3,(H2,21,25)(H,23,24)
InChIKeyHFFOARJDUUXGNW-UHFFFAOYSA-N
XLogP2.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-carbamoyl-2,3-dihydro-1H-inden-1-yl)-2,3-dimethylanilino]acetic acid?
The IUPAC name of 2-[4-(5-carbamoyl-2,3-dihydro-1H-inden-1-yl)-2,3-dimethylanilino]acetic acid (CID 70091740) is 2-[4-(5-carbamoyl-2,3-dihydro-1H-inden-1-yl)-2,3-dimethylanilino]acetic acid.
What is the SMILES notation for 2-[4-(5-carbamoyl-2,3-dihydro-1H-inden-1-yl)-2,3-dimethylanilino]acetic acid?
The canonical SMILES for 2-[4-(5-carbamoyl-2,3-dihydro-1H-inden-1-yl)-2,3-dimethylanilino]acetic acid is Cc1c(NCC(=O)O)ccc(C2CCc3cc(C(N)=O)ccc32)c1C.
What is the InChIKey of 2-[4-(5-carbamoyl-2,3-dihydro-1H-inden-1-yl)-2,3-dimethylanilino]acetic acid?
The InChIKey is HFFOARJDUUXGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-11-12(2)18(22-10-19(23)24)8-7-15(11)17-6-3-13-9-14(20(21)25)4-5-16(13)17/h4-5,7-9,17,22H,3,6,10H2,1-2H3,(H2,21,25)(H,23,24).
What are the key properties of 2-[4-(5-carbamoyl-2,3-dihydro-1H-inden-1-yl)-2,3-dimethylanilino]acetic acid?
2-[4-(5-carbamoyl-2,3-dihydro-1H-inden-1-yl)-2,3-dimethylanilino]acetic acid has a molecular weight of 338.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-carbamoyl-2,3-dihydro-1H-inden-1-yl)-2,3-dimethylanilino]acetic acid is sourced from PubChem (CID 70091740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).