4,7-dichloro-3,3-bis(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one

C30H26Cl2N2O2 — CID 20525378

IUPAC4,7-dichloro-3,3-bis(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one
SMILESCCn1c(C)c(C2(c3c(C)n(CC)c4ccccc34)OC(=O)c3c(Cl)ccc(Cl)c32)c2ccccc21
InChIInChI=1S/C30H26Cl2N2O2/c1-5-33-17(3)26(19-11-7-9-13-23(19)33)30(28-22(32)16-15-21(31)25(28)29(35)36-30)27-18(4)34(6-2)24-14-10-8-12-20(24)27/h7-16H,5-6H2,1-4H3
InChIKeyCVUGZAXZWJPNRK-UHFFFAOYSA-N
MW517.46 g/mol
LogP8.02
Rot. Bonds4

About 4,7-dichloro-3,3-bis(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one

4,7-dichloro-3,3-bis(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one (PubChem CID 20525378) has the molecular formula C30H26Cl2N2O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is 4,7-dichloro-3,3-bis(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one.

Molecular Properties

Compound Name4,7-dichloro-3,3-bis(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one
PubChem CID20525378
Molecular FormulaC30H26Cl2N2O2
Molecular Weight517.46 g/mol
Exact Mass516.14
IUPAC Name4,7-dichloro-3,3-bis(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one
SMILESCCn1c(C)c(C2(c3c(C)n(CC)c4ccccc34)OC(=O)c3c(Cl)ccc(Cl)c32)c2ccccc21
InChIInChI=1S/C30H26Cl2N2O2/c1-5-33-17(3)26(19-11-7-9-13-23(19)33)30(28-22(32)16-15-21(31)25(28)29(35)36-30)27-18(4)34(6-2)24-14-10-8-12-20(24)27/h7-16H,5-6H2,1-4H3
InChIKeyCVUGZAXZWJPNRK-UHFFFAOYSA-N
XLogP8.02
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.46
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-3,3-bis(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one?
The IUPAC name of 4,7-dichloro-3,3-bis(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one (CID 20525378) is 4,7-dichloro-3,3-bis(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one.
What is the SMILES notation for 4,7-dichloro-3,3-bis(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one?
The canonical SMILES for 4,7-dichloro-3,3-bis(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one is CCn1c(C)c(C2(c3c(C)n(CC)c4ccccc34)OC(=O)c3c(Cl)ccc(Cl)c32)c2ccccc21.
What is the InChIKey of 4,7-dichloro-3,3-bis(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one?
The InChIKey is CVUGZAXZWJPNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N2O2/c1-5-33-17(3)26(19-11-7-9-13-23(19)33)30(28-22(32)16-15-21(31)25(28)29(35)36-30)27-18(4)34(6-2)24-14-10-8-12-20(24)27/h7-16H,5-6H2,1-4H3.
What are the key properties of 4,7-dichloro-3,3-bis(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one?
4,7-dichloro-3,3-bis(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one has a molecular weight of 517.46 g/mol, XLogP of 8.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-3,3-bis(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one is sourced from PubChem (CID 20525378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).