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

C21H18N2O3 — CID 5388054

IUPAC(Z)-4-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid
SMILESCc1[nH]c2ccccc2c1C1Cc2ccccc2N1C(=O)/C=C\C(=O)O
InChIInChI=1S/C21H18N2O3/c1-13-21(15-7-3-4-8-16(15)22-13)18-12-14-6-2-5-9-17(14)23(18)19(24)10-11-20(25)26/h2-11,18,22H,12H2,1H3,(H,25,26)/b11-10-
InChIKeyBLCOALNKHFNYCK-KHPPLWFESA-N
MW346.39 g/mol
LogP3.75
Rot. Bonds3

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

(Z)-4-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid (PubChem CID 5388054) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is (Z)-4-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid
PubChem CID5388054
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name(Z)-4-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid
SMILESCc1[nH]c2ccccc2c1C1Cc2ccccc2N1C(=O)/C=C\C(=O)O
InChIInChI=1S/C21H18N2O3/c1-13-21(15-7-3-4-8-16(15)22-13)18-12-14-6-2-5-9-17(14)23(18)19(24)10-11-20(25)26/h2-11,18,22H,12H2,1H3,(H,25,26)/b11-10-
InChIKeyBLCOALNKHFNYCK-KHPPLWFESA-N
XLogP3.75
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.75
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 (Z)-4-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid (CID 5388054) is (Z)-4-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid is Cc1[nH]c2ccccc2c1C1Cc2ccccc2N1C(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is BLCOALNKHFNYCK-KHPPLWFESA-N. The full InChI is InChI=1S/C21H18N2O3/c1-13-21(15-7-3-4-8-16(15)22-13)18-12-14-6-2-5-9-17(14)23(18)19(24)10-11-20(25)26/h2-11,18,22H,12H2,1H3,(H,25,26)/b11-10-.
What are the key properties of (Z)-4-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid?
(Z)-4-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 346.39 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 5388054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).