2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indole-3-carboxylic acid

C21H21N3O3 — CID 70892279

IUPAC2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indole-3-carboxylic acid
SMILESCOC1=CC(C2Nc3ccccc3C2C(=O)O)=N/C1=C\c1[nH]c(C)cc1C
InChIInChI=1S/C21H21N3O3/c1-11-8-12(2)22-15(11)9-16-18(27-3)10-17(23-16)20-19(21(25)26)13-6-4-5-7-14(13)24-20/h4-10,19-20,22,24H,1-3H3,(H,25,26)/b16-9-
InChIKeyRMXDLFQFZRDLFL-SXGWCWSVSA-N
MW363.42 g/mol
LogP3.62
Rot. Bonds4

About 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indole-3-carboxylic acid

2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indole-3-carboxylic acid (PubChem CID 70892279) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indole-3-carboxylic acid
PubChem CID70892279
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indole-3-carboxylic acid
SMILESCOC1=CC(C2Nc3ccccc3C2C(=O)O)=N/C1=C\c1[nH]c(C)cc1C
InChIInChI=1S/C21H21N3O3/c1-11-8-12(2)22-15(11)9-16-18(27-3)10-17(23-16)20-19(21(25)26)13-6-4-5-7-14(13)24-20/h4-10,19-20,22,24H,1-3H3,(H,25,26)/b16-9-
InChIKeyRMXDLFQFZRDLFL-SXGWCWSVSA-N
XLogP3.62
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indole-3-carboxylic acid?
The IUPAC name of 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indole-3-carboxylic acid (CID 70892279) is 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indole-3-carboxylic acid.
What is the SMILES notation for 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indole-3-carboxylic acid?
The canonical SMILES for 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indole-3-carboxylic acid is COC1=CC(C2Nc3ccccc3C2C(=O)O)=N/C1=C\c1[nH]c(C)cc1C.
What is the InChIKey of 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indole-3-carboxylic acid?
The InChIKey is RMXDLFQFZRDLFL-SXGWCWSVSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-11-8-12(2)22-15(11)9-16-18(27-3)10-17(23-16)20-19(21(25)26)13-6-4-5-7-14(13)24-20/h4-10,19-20,22,24H,1-3H3,(H,25,26)/b16-9-.
What are the key properties of 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indole-3-carboxylic acid?
2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indole-3-carboxylic acid has a molecular weight of 363.42 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indole-3-carboxylic acid is sourced from PubChem (CID 70892279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).