(E)-4-[7-methyl-2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid

C22H20N2O3 — CID 6477102

IUPAC(E)-4-[7-methyl-2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid
SMILESCc1cccc2c1N(C(=O)/C=C/C(=O)O)C(c1c(C)[nH]c3ccccc13)C2
InChIInChI=1S/C22H20N2O3/c1-13-6-5-7-15-12-18(24(22(13)15)19(25)10-11-20(26)27)21-14(2)23-17-9-4-3-8-16(17)21/h3-11,18,23H,12H2,1-2H3,(H,26,27)/b11-10+
InChIKeyDTNZRPUSXRQORW-ZHACJKMWSA-N
MW360.41 g/mol
LogP4.06
Rot. Bonds3

About (E)-4-[7-methyl-2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid

(E)-4-[7-methyl-2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid (PubChem CID 6477102) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is (E)-4-[7-methyl-2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[7-methyl-2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid
PubChem CID6477102
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name(E)-4-[7-methyl-2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid
SMILESCc1cccc2c1N(C(=O)/C=C/C(=O)O)C(c1c(C)[nH]c3ccccc13)C2
InChIInChI=1S/C22H20N2O3/c1-13-6-5-7-15-12-18(24(22(13)15)19(25)10-11-20(26)27)21-14(2)23-17-9-4-3-8-16(17)21/h3-11,18,23H,12H2,1-2H3,(H,26,27)/b11-10+
InChIKeyDTNZRPUSXRQORW-ZHACJKMWSA-N
XLogP4.06
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[7-methyl-2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[7-methyl-2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid (CID 6477102) is (E)-4-[7-methyl-2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[7-methyl-2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[7-methyl-2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid is Cc1cccc2c1N(C(=O)/C=C/C(=O)O)C(c1c(C)[nH]c3ccccc13)C2.
What is the InChIKey of (E)-4-[7-methyl-2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is DTNZRPUSXRQORW-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-13-6-5-7-15-12-18(24(22(13)15)19(25)10-11-20(26)27)21-14(2)23-17-9-4-3-8-16(17)21/h3-11,18,23H,12H2,1-2H3,(H,26,27)/b11-10+.
What are the key properties of (E)-4-[7-methyl-2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[7-methyl-2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 360.41 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[7-methyl-2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 6477102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).