2-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole

C34H23Cl2N5O — CID 155535751

IUPAC2-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
SMILESCn1cc(-c2nnc(-c3ccc(C(c4c[nH]c5ccc(Cl)cc45)c4c[nH]c5ccc(Cl)cc45)cc3)o2)c2ccccc21
InChIInChI=1S/C34H23Cl2N5O/c1-41-18-28(23-4-2-3-5-31(23)41)34-40-39-33(42-34)20-8-6-19(7-9-20)32(26-16-37-29-12-10-21(35)14-24(26)29)27-17-38-30-13-11-22(36)15-25(27)30/h2-18,32,37-38H,1H3
InChIKeyPMGXGRWTMWTPLG-UHFFFAOYSA-N
MW588.50 g/mol
LogP9.34
Rot. Bonds5

About 2-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole

2-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole (PubChem CID 155535751) has the molecular formula C34H23Cl2N5O and a molecular weight of 588.50 g/mol. Its IUPAC name is 2-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
PubChem CID155535751
Molecular FormulaC34H23Cl2N5O
Molecular Weight588.50 g/mol
Exact Mass587.13
IUPAC Name2-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
SMILESCn1cc(-c2nnc(-c3ccc(C(c4c[nH]c5ccc(Cl)cc45)c4c[nH]c5ccc(Cl)cc45)cc3)o2)c2ccccc21
InChIInChI=1S/C34H23Cl2N5O/c1-41-18-28(23-4-2-3-5-31(23)41)34-40-39-33(42-34)20-8-6-19(7-9-20)32(26-16-37-29-12-10-21(35)14-24(26)29)27-17-38-30-13-11-22(36)15-25(27)30/h2-18,32,37-38H,1H3
InChIKeyPMGXGRWTMWTPLG-UHFFFAOYSA-N
XLogP9.34
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.50
LogP ≤ 59.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole (CID 155535751) is 2-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole is Cn1cc(-c2nnc(-c3ccc(C(c4c[nH]c5ccc(Cl)cc45)c4c[nH]c5ccc(Cl)cc45)cc3)o2)c2ccccc21.
What is the InChIKey of 2-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole?
The InChIKey is PMGXGRWTMWTPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23Cl2N5O/c1-41-18-28(23-4-2-3-5-31(23)41)34-40-39-33(42-34)20-8-6-19(7-9-20)32(26-16-37-29-12-10-21(35)14-24(26)29)27-17-38-30-13-11-22(36)15-25(27)30/h2-18,32,37-38H,1H3.
What are the key properties of 2-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole?
2-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole has a molecular weight of 588.50 g/mol, XLogP of 9.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 155535751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).