[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid

C26H22N4O4 — CID 67044960

IUPAC[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3C3CCc4ccccc43)cc2[nH]1
InChIInChI=1S/C26H22N4O4/c1-29(25(32)33)24-27-20-12-11-16(14-21(20)28-24)26(34)19-9-5-4-8-18(19)23(31)30(26)22-13-10-15-6-2-3-7-17(15)22/h2-9,11-12,14,22,34H,10,13H2,1H3,(H,27,28)(H,32,33)
InChIKeyUCNJREHLZMYGQC-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.01
Rot. Bonds3

About [6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid

[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid (PubChem CID 67044960) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is [6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
PubChem CID67044960
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3C3CCc4ccccc43)cc2[nH]1
InChIInChI=1S/C26H22N4O4/c1-29(25(32)33)24-27-20-12-11-16(14-21(20)28-24)26(34)19-9-5-4-8-18(19)23(31)30(26)22-13-10-15-6-2-3-7-17(15)22/h2-9,11-12,14,22,34H,10,13H2,1H3,(H,27,28)(H,32,33)
InChIKeyUCNJREHLZMYGQC-UHFFFAOYSA-N
XLogP4.01
TPSA109.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The IUPAC name of [6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid (CID 67044960) is [6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid.
What is the SMILES notation for [6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The canonical SMILES for [6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid is CN(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3C3CCc4ccccc43)cc2[nH]1.
What is the InChIKey of [6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The InChIKey is UCNJREHLZMYGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-29(25(32)33)24-27-20-12-11-16(14-21(20)28-24)26(34)19-9-5-4-8-18(19)23(31)30(26)22-13-10-15-6-2-3-7-17(15)22/h2-9,11-12,14,22,34H,10,13H2,1H3,(H,27,28)(H,32,33).
What are the key properties of [6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid has a molecular weight of 454.49 g/mol, XLogP of 4.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67044960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).