2-[2-(1,3-benzodioxol-2-yl)-5-pyridin-2-yl-4-thiophen-2-yl-1-benzofuran-3-yl]-1H-indole

C32H20N2O3S — CID 141073691

IUPAC2-[2-(1,3-benzodioxol-2-yl)-5-pyridin-2-yl-4-thiophen-2-yl-1-benzofuran-3-yl]-1H-indole
SMILESc1ccc(-c2ccc3oc(C4Oc5ccccc5O4)c(-c4cc5ccccc5[nH]4)c3c2-c2cccs2)nc1
InChIInChI=1S/C32H20N2O3S/c1-2-9-21-19(8-1)18-23(34-21)29-30-26(35-31(29)32-36-24-11-3-4-12-25(24)37-32)15-14-20(22-10-5-6-16-33-22)28(30)27-13-7-17-38-27/h1-18,32,34H
InChIKeyXVDSHMTVYFHLEO-UHFFFAOYSA-N
MW512.59 g/mol
LogP8.84
Rot. Bonds4

About 2-[2-(1,3-benzodioxol-2-yl)-5-pyridin-2-yl-4-thiophen-2-yl-1-benzofuran-3-yl]-1H-indole

2-[2-(1,3-benzodioxol-2-yl)-5-pyridin-2-yl-4-thiophen-2-yl-1-benzofuran-3-yl]-1H-indole (PubChem CID 141073691) has the molecular formula C32H20N2O3S and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-2-yl)-5-pyridin-2-yl-4-thiophen-2-yl-1-benzofuran-3-yl]-1H-indole.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-2-yl)-5-pyridin-2-yl-4-thiophen-2-yl-1-benzofuran-3-yl]-1H-indole
PubChem CID141073691
Molecular FormulaC32H20N2O3S
Molecular Weight512.59 g/mol
Exact Mass512.12
IUPAC Name2-[2-(1,3-benzodioxol-2-yl)-5-pyridin-2-yl-4-thiophen-2-yl-1-benzofuran-3-yl]-1H-indole
SMILESc1ccc(-c2ccc3oc(C4Oc5ccccc5O4)c(-c4cc5ccccc5[nH]4)c3c2-c2cccs2)nc1
InChIInChI=1S/C32H20N2O3S/c1-2-9-21-19(8-1)18-23(34-21)29-30-26(35-31(29)32-36-24-11-3-4-12-25(24)37-32)15-14-20(22-10-5-6-16-33-22)28(30)27-13-7-17-38-27/h1-18,32,34H
InChIKeyXVDSHMTVYFHLEO-UHFFFAOYSA-N
XLogP8.84
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,3-benzodioxol-2-yl)-5-(furan-2-yl)-4-thiophen-2-yl-1-benzofuran-3-yl]-1H-indole
CID 141073701
1-[2-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-5-quinolin-2-yl-6-thiophen-2-yl-1-benzofuran-4-yl]isoquinoline
CID 141099120
1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline
CID 141220279
8-(1H-indol-5-ylsulfanyl)-6-methoxy-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine
CID 144417858
1,3-benzodioxol-4-ylmethanamine;1-benzofuran-5-ylmethanamine;1-benzothiophen-5-ylmethanamine;2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;2,3-dihydro-1-benzofuran-5-ylmethanamine;1H-indol-4-ylmethanamine;1H-indol-5-ylmethanamine;phenylmethanamine;quinolin-6-ylmethanamine
CID 159617993
5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;3-tert-butyl-1H-indene;2-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine
CID 160247215
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-(3-methylthiophen-2-yl)-6H-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide
CID 71537520

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-2-yl)-5-pyridin-2-yl-4-thiophen-2-yl-1-benzofuran-3-yl]-1H-indole?
The IUPAC name of 2-[2-(1,3-benzodioxol-2-yl)-5-pyridin-2-yl-4-thiophen-2-yl-1-benzofuran-3-yl]-1H-indole (CID 141073691) is 2-[2-(1,3-benzodioxol-2-yl)-5-pyridin-2-yl-4-thiophen-2-yl-1-benzofuran-3-yl]-1H-indole.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-2-yl)-5-pyridin-2-yl-4-thiophen-2-yl-1-benzofuran-3-yl]-1H-indole?
The canonical SMILES for 2-[2-(1,3-benzodioxol-2-yl)-5-pyridin-2-yl-4-thiophen-2-yl-1-benzofuran-3-yl]-1H-indole is c1ccc(-c2ccc3oc(C4Oc5ccccc5O4)c(-c4cc5ccccc5[nH]4)c3c2-c2cccs2)nc1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-2-yl)-5-pyridin-2-yl-4-thiophen-2-yl-1-benzofuran-3-yl]-1H-indole?
The InChIKey is XVDSHMTVYFHLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N2O3S/c1-2-9-21-19(8-1)18-23(34-21)29-30-26(35-31(29)32-36-24-11-3-4-12-25(24)37-32)15-14-20(22-10-5-6-16-33-22)28(30)27-13-7-17-38-27/h1-18,32,34H.
What are the key properties of 2-[2-(1,3-benzodioxol-2-yl)-5-pyridin-2-yl-4-thiophen-2-yl-1-benzofuran-3-yl]-1H-indole?
2-[2-(1,3-benzodioxol-2-yl)-5-pyridin-2-yl-4-thiophen-2-yl-1-benzofuran-3-yl]-1H-indole has a molecular weight of 512.59 g/mol, XLogP of 8.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-2-yl)-5-pyridin-2-yl-4-thiophen-2-yl-1-benzofuran-3-yl]-1H-indole is sourced from PubChem (CID 141073691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).