5-(dimethylamino)-3,3,4,6-tetrakis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one

C50H47N5O2 — CID 70626479

IUPAC5-(dimethylamino)-3,3,4,6-tetrakis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one
SMILESCc1c(-c2cc3c(c(-c4c(C)n(C)c5ccccc45)c2N(C)C)C(c2c(C)n(C)c4ccccc24)(c2c(C)n(C)c4ccccc24)OC3=O)c2ccccc2n1C
InChIInChI=1S/C50H47N5O2/c1-28-42(32-19-11-15-23-38(32)52(28)7)36-27-37-47(44(48(36)51(5)6)43-29(2)53(8)39-24-16-12-20-33(39)43)50(57-49(37)56,45-30(3)54(9)40-25-17-13-21-34(40)45)46-31(4)55(10)41-26-18-14-22-35(41)46/h11-27H,1-10H3
InChIKeyMELBMWTWUFQSAX-UHFFFAOYSA-N
MW749.96 g/mol
LogP10.75
Rot. Bonds5

About 5-(dimethylamino)-3,3,4,6-tetrakis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one

5-(dimethylamino)-3,3,4,6-tetrakis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one (PubChem CID 70626479) has the molecular formula C50H47N5O2 and a molecular weight of 749.96 g/mol. Its IUPAC name is 5-(dimethylamino)-3,3,4,6-tetrakis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one.

Molecular Properties

Compound Name5-(dimethylamino)-3,3,4,6-tetrakis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one
PubChem CID70626479
Molecular FormulaC50H47N5O2
Molecular Weight749.96 g/mol
Exact Mass749.37
IUPAC Name5-(dimethylamino)-3,3,4,6-tetrakis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one
SMILESCc1c(-c2cc3c(c(-c4c(C)n(C)c5ccccc45)c2N(C)C)C(c2c(C)n(C)c4ccccc24)(c2c(C)n(C)c4ccccc24)OC3=O)c2ccccc2n1C
InChIInChI=1S/C50H47N5O2/c1-28-42(32-19-11-15-23-38(32)52(28)7)36-27-37-47(44(48(36)51(5)6)43-29(2)53(8)39-24-16-12-20-33(39)43)50(57-49(37)56,45-30(3)54(9)40-25-17-13-21-34(40)45)46-31(4)55(10)41-26-18-14-22-35(41)46/h11-27H,1-10H3
InChIKeyMELBMWTWUFQSAX-UHFFFAOYSA-N
XLogP10.75
TPSA49.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.96
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-3,3,4,6-tetrakis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one?
The IUPAC name of 5-(dimethylamino)-3,3,4,6-tetrakis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one (CID 70626479) is 5-(dimethylamino)-3,3,4,6-tetrakis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one.
What is the SMILES notation for 5-(dimethylamino)-3,3,4,6-tetrakis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one?
The canonical SMILES for 5-(dimethylamino)-3,3,4,6-tetrakis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one is Cc1c(-c2cc3c(c(-c4c(C)n(C)c5ccccc45)c2N(C)C)C(c2c(C)n(C)c4ccccc24)(c2c(C)n(C)c4ccccc24)OC3=O)c2ccccc2n1C.
What is the InChIKey of 5-(dimethylamino)-3,3,4,6-tetrakis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one?
The InChIKey is MELBMWTWUFQSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47N5O2/c1-28-42(32-19-11-15-23-38(32)52(28)7)36-27-37-47(44(48(36)51(5)6)43-29(2)53(8)39-24-16-12-20-33(39)43)50(57-49(37)56,45-30(3)54(9)40-25-17-13-21-34(40)45)46-31(4)55(10)41-26-18-14-22-35(41)46/h11-27H,1-10H3.
What are the key properties of 5-(dimethylamino)-3,3,4,6-tetrakis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one?
5-(dimethylamino)-3,3,4,6-tetrakis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one has a molecular weight of 749.96 g/mol, XLogP of 10.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-3,3,4,6-tetrakis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one is sourced from PubChem (CID 70626479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).