3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione

C27H18N2O3 — CID 135210330

IUPAC3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione
SMILESO=c1c(-c2c[nH]c3ccc(CO)cc23)c(-c2c(-c3ccccc3)[nH]c3ccccc23)c1=O
InChIInChI=1S/C27H18N2O3/c30-14-15-10-11-20-18(12-15)19(13-28-20)23-24(27(32)26(23)31)22-17-8-4-5-9-21(17)29-25(22)16-6-2-1-3-7-16/h1-13,28-30H,14H2
InChIKeyKCBHMMGVWPBSCM-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.74
Rot. Bonds4

About 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione

3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione (PubChem CID 135210330) has the molecular formula C27H18N2O3 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione
PubChem CID135210330
Molecular FormulaC27H18N2O3
Molecular Weight418.45 g/mol
Exact Mass418.13
IUPAC Name3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione
SMILESO=c1c(-c2c[nH]c3ccc(CO)cc23)c(-c2c(-c3ccccc3)[nH]c3ccccc23)c1=O
InChIInChI=1S/C27H18N2O3/c30-14-15-10-11-20-18(12-15)19(13-28-20)23-24(27(32)26(23)31)22-17-8-4-5-9-21(17)29-25(22)16-6-2-1-3-7-16/h1-13,28-30H,14H2
InChIKeyKCBHMMGVWPBSCM-UHFFFAOYSA-N
XLogP4.74
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione (CID 135210330) is 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione is O=c1c(-c2c[nH]c3ccc(CO)cc23)c(-c2c(-c3ccccc3)[nH]c3ccccc23)c1=O.
What is the InChIKey of 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is KCBHMMGVWPBSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O3/c30-14-15-10-11-20-18(12-15)19(13-28-20)23-24(27(32)26(23)31)22-17-8-4-5-9-21(17)29-25(22)16-6-2-1-3-7-16/h1-13,28-30H,14H2.
What are the key properties of 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione?
3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 418.45 g/mol, XLogP of 4.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 135210330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).