(3E)-2-(1H-indol-2-yl)-3-[[2-(1H-indol-2-yl)-1H-indol-3-yl]methylidene]indole

C33H22N4 — CID 132529577

IUPAC(3E)-2-(1H-indol-2-yl)-3-[[2-(1H-indol-2-yl)-1H-indol-3-yl]methylidene]indole
SMILESC(=C1/C(c2cc3ccccc3[nH]2)=Nc2ccccc21)\c1c(-c2cc3ccccc3[nH]2)[nH]c2ccccc12
InChIInChI=1S/C33H22N4/c1-5-13-26-20(9-1)17-30(34-26)32-24(22-11-3-7-15-28(22)36-32)19-25-23-12-4-8-16-29(23)37-33(25)31-18-21-10-2-6-14-27(21)35-31/h1-19,34-36H/b25-19+
InChIKeyWOUNPNNJUMCCMF-NCELDCMTSA-N
MW474.57 g/mol
LogP8.47
Rot. Bonds3

About (3E)-2-(1H-indol-2-yl)-3-[[2-(1H-indol-2-yl)-1H-indol-3-yl]methylidene]indole

(3E)-2-(1H-indol-2-yl)-3-[[2-(1H-indol-2-yl)-1H-indol-3-yl]methylidene]indole (PubChem CID 132529577) has the molecular formula C33H22N4 and a molecular weight of 474.57 g/mol. Its IUPAC name is (3E)-2-(1H-indol-2-yl)-3-[[2-(1H-indol-2-yl)-1H-indol-3-yl]methylidene]indole.

Molecular Properties

Compound Name(3E)-2-(1H-indol-2-yl)-3-[[2-(1H-indol-2-yl)-1H-indol-3-yl]methylidene]indole
PubChem CID132529577
Molecular FormulaC33H22N4
Molecular Weight474.57 g/mol
Exact Mass474.18
IUPAC Name(3E)-2-(1H-indol-2-yl)-3-[[2-(1H-indol-2-yl)-1H-indol-3-yl]methylidene]indole
SMILESC(=C1/C(c2cc3ccccc3[nH]2)=Nc2ccccc21)\c1c(-c2cc3ccccc3[nH]2)[nH]c2ccccc12
InChIInChI=1S/C33H22N4/c1-5-13-26-20(9-1)17-30(34-26)32-24(22-11-3-7-15-28(22)36-32)19-25-23-12-4-8-16-29(23)37-33(25)31-18-21-10-2-6-14-27(21)35-31/h1-19,34-36H/b25-19+
InChIKeyWOUNPNNJUMCCMF-NCELDCMTSA-N
XLogP8.47
TPSA59.73 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 58.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-(1H-indol-2-yl)-3-[[2-(1H-indol-2-yl)-1H-indol-3-yl]methylidene]indole?
The IUPAC name of (3E)-2-(1H-indol-2-yl)-3-[[2-(1H-indol-2-yl)-1H-indol-3-yl]methylidene]indole (CID 132529577) is (3E)-2-(1H-indol-2-yl)-3-[[2-(1H-indol-2-yl)-1H-indol-3-yl]methylidene]indole.
What is the SMILES notation for (3E)-2-(1H-indol-2-yl)-3-[[2-(1H-indol-2-yl)-1H-indol-3-yl]methylidene]indole?
The canonical SMILES for (3E)-2-(1H-indol-2-yl)-3-[[2-(1H-indol-2-yl)-1H-indol-3-yl]methylidene]indole is C(=C1/C(c2cc3ccccc3[nH]2)=Nc2ccccc21)\c1c(-c2cc3ccccc3[nH]2)[nH]c2ccccc12.
What is the InChIKey of (3E)-2-(1H-indol-2-yl)-3-[[2-(1H-indol-2-yl)-1H-indol-3-yl]methylidene]indole?
The InChIKey is WOUNPNNJUMCCMF-NCELDCMTSA-N. The full InChI is InChI=1S/C33H22N4/c1-5-13-26-20(9-1)17-30(34-26)32-24(22-11-3-7-15-28(22)36-32)19-25-23-12-4-8-16-29(23)37-33(25)31-18-21-10-2-6-14-27(21)35-31/h1-19,34-36H/b25-19+.
What are the key properties of (3E)-2-(1H-indol-2-yl)-3-[[2-(1H-indol-2-yl)-1H-indol-3-yl]methylidene]indole?
(3E)-2-(1H-indol-2-yl)-3-[[2-(1H-indol-2-yl)-1H-indol-3-yl]methylidene]indole has a molecular weight of 474.57 g/mol, XLogP of 8.47, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-(1H-indol-2-yl)-3-[[2-(1H-indol-2-yl)-1H-indol-3-yl]methylidene]indole is sourced from PubChem (CID 132529577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).