2-[2-[(1-methylimidazol-4-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

C17H19N3O3 — CID 135338773

IUPAC2-[2-[(1-methylimidazol-4-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
SMILESCn1cnc(CNC(=O)C2(CC(=O)O)Cc3ccccc3C2)c1
InChIInChI=1S/C17H19N3O3/c1-20-10-14(19-11-20)9-18-16(23)17(8-15(21)22)6-12-4-2-3-5-13(12)7-17/h2-5,10-11H,6-9H2,1H3,(H,18,23)(H,21,22)
InChIKeyJVVBLJCKCPHNHP-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.30
Rot. Bonds5

About 2-[2-[(1-methylimidazol-4-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

2-[2-[(1-methylimidazol-4-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (PubChem CID 135338773) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-[2-[(1-methylimidazol-4-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1-methylimidazol-4-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
PubChem CID135338773
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-[2-[(1-methylimidazol-4-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
SMILESCn1cnc(CNC(=O)C2(CC(=O)O)Cc3ccccc3C2)c1
InChIInChI=1S/C17H19N3O3/c1-20-10-14(19-11-20)9-18-16(23)17(8-15(21)22)6-12-4-2-3-5-13(12)7-17/h2-5,10-11H,6-9H2,1H3,(H,18,23)(H,21,22)
InChIKeyJVVBLJCKCPHNHP-UHFFFAOYSA-N
XLogP1.30
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methylimidazol-4-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The IUPAC name of 2-[2-[(1-methylimidazol-4-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (CID 135338773) is 2-[2-[(1-methylimidazol-4-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[(1-methylimidazol-4-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The canonical SMILES for 2-[2-[(1-methylimidazol-4-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is Cn1cnc(CNC(=O)C2(CC(=O)O)Cc3ccccc3C2)c1.
What is the InChIKey of 2-[2-[(1-methylimidazol-4-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The InChIKey is JVVBLJCKCPHNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-20-10-14(19-11-20)9-18-16(23)17(8-15(21)22)6-12-4-2-3-5-13(12)7-17/h2-5,10-11H,6-9H2,1H3,(H,18,23)(H,21,22).
What are the key properties of 2-[2-[(1-methylimidazol-4-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
2-[2-[(1-methylimidazol-4-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid has a molecular weight of 313.36 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-methylimidazol-4-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 135338773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).