5-(dimethylamino)-3,3-bis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one

C55H51N5O4 — CID 19805301

IUPAC5-(dimethylamino)-3,3-bis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one
SMILESCc1[nH]c2ccccc2c1C1(c2ccc(N(C)C)cc2)OC(=O)c2ccccc21.Cc1c(C2(c3c(C)n(C)c4ccccc34)OC(=O)c3ccc(N(C)C)cc32)c2ccccc2n1C
InChIInChI=1S/C30H29N3O2.C25H22N2O2/c1-18-27(22-11-7-9-13-25(22)32(18)5)30(28-19(2)33(6)26-14-10-8-12-23(26)28)24-17-20(31(3)4)15-16-21(24)29(34)35-30;1-16-23(20-9-5-7-11-22(20)26-16)25(17-12-14-18(15-13-17)27(2)3)21-10-6-4-8-19(21)24(28)29-25/h7-17H,1-6H3;4-15,26H,1-3H3
InChIKeyMNZIKCZGSYZGTA-UHFFFAOYSA-N
MW846.04 g/mol
LogP10.82
Rot. Bonds6

About 5-(dimethylamino)-3,3-bis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one

5-(dimethylamino)-3,3-bis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one (PubChem CID 19805301) has the molecular formula C55H51N5O4 and a molecular weight of 846.04 g/mol. Its IUPAC name is 5-(dimethylamino)-3,3-bis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one.

Molecular Properties

Compound Name5-(dimethylamino)-3,3-bis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one
PubChem CID19805301
Molecular FormulaC55H51N5O4
Molecular Weight846.04 g/mol
Exact Mass845.39
IUPAC Name5-(dimethylamino)-3,3-bis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one
SMILESCc1[nH]c2ccccc2c1C1(c2ccc(N(C)C)cc2)OC(=O)c2ccccc21.Cc1c(C2(c3c(C)n(C)c4ccccc34)OC(=O)c3ccc(N(C)C)cc32)c2ccccc2n1C
InChIInChI=1S/C30H29N3O2.C25H22N2O2/c1-18-27(22-11-7-9-13-25(22)32(18)5)30(28-19(2)33(6)26-14-10-8-12-23(26)28)24-17-20(31(3)4)15-16-21(24)29(34)35-30;1-16-23(20-9-5-7-11-22(20)26-16)25(17-12-14-18(15-13-17)27(2)3)21-10-6-4-8-19(21)24(28)29-25/h7-17H,1-6H3;4-15,26H,1-3H3
InChIKeyMNZIKCZGSYZGTA-UHFFFAOYSA-N
XLogP10.82
TPSA84.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.04
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(dimethylamino)-3,3-bis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-3,3-bis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one?
The IUPAC name of 5-(dimethylamino)-3,3-bis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one (CID 19805301) is 5-(dimethylamino)-3,3-bis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one.
What is the SMILES notation for 5-(dimethylamino)-3,3-bis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one?
The canonical SMILES for 5-(dimethylamino)-3,3-bis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one is Cc1[nH]c2ccccc2c1C1(c2ccc(N(C)C)cc2)OC(=O)c2ccccc21.Cc1c(C2(c3c(C)n(C)c4ccccc34)OC(=O)c3ccc(N(C)C)cc32)c2ccccc2n1C.
What is the InChIKey of 5-(dimethylamino)-3,3-bis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one?
The InChIKey is MNZIKCZGSYZGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O2.C25H22N2O2/c1-18-27(22-11-7-9-13-25(22)32(18)5)30(28-19(2)33(6)26-14-10-8-12-23(26)28)24-17-20(31(3)4)15-16-21(24)29(34)35-30;1-16-23(20-9-5-7-11-22(20)26-16)25(17-12-14-18(15-13-17)27(2)3)21-10-6-4-8-19(21)24(28)29-25/h7-17H,1-6H3;4-15,26H,1-3H3.
What are the key properties of 5-(dimethylamino)-3,3-bis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one?
5-(dimethylamino)-3,3-bis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one has a molecular weight of 846.04 g/mol, XLogP of 10.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-3,3-bis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one is sourced from PubChem (CID 19805301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).