methyl N-[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C26H22N4O4 — CID 11496190

IUPACmethyl N-[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3C3CCc4ccccc43)cc2[nH]1
InChIInChI=1S/C26H22N4O4/c1-34-25(32)29-24-27-20-12-11-16(14-21(20)28-24)26(33)19-9-5-4-8-18(19)23(31)30(26)22-13-10-15-6-2-3-7-17(15)22/h2-9,11-12,14,22,33H,10,13H2,1H3,(H2,27,28,29,32)
InChIKeyUNSSDYWFCJECBX-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.08
Rot. Bonds3

About methyl N-[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11496190) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is methyl N-[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID11496190
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Namemethyl N-[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3C3CCc4ccccc43)cc2[nH]1
InChIInChI=1S/C26H22N4O4/c1-34-25(32)29-24-27-20-12-11-16(14-21(20)28-24)26(33)19-9-5-4-8-18(19)23(31)30(26)22-13-10-15-6-2-3-7-17(15)22/h2-9,11-12,14,22,33H,10,13H2,1H3,(H2,27,28,29,32)
InChIKeyUNSSDYWFCJECBX-UHFFFAOYSA-N
XLogP4.08
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 11496190) is methyl N-[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3C3CCc4ccccc43)cc2[nH]1.
What is the InChIKey of methyl N-[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is UNSSDYWFCJECBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-34-25(32)29-24-27-20-12-11-16(14-21(20)28-24)26(33)19-9-5-4-8-18(19)23(31)30(26)22-13-10-15-6-2-3-7-17(15)22/h2-9,11-12,14,22,33H,10,13H2,1H3,(H2,27,28,29,32).
What are the key properties of methyl N-[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 454.49 g/mol, XLogP of 4.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11496190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).