2,3,4-trideuterio-5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrole

C20H25N3O — CID 169445856

IUPAC2,3,4-trideuterio-5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrole
SMILES[2H]c1[nH]c(C2=NC(=Cc3cc(CCCCC)c(C)[nH]3)C(OC)=C2)c([2H])c1[2H]
InChIInChI=1S/C20H25N3O/c1-4-5-6-8-15-11-16(22-14(15)2)12-19-20(24-3)13-18(23-19)17-9-7-10-21-17/h7,9-13,21-22H,4-6,8H2,1-3H3/i7D,9D,10D
InChIKeySHUNBVWMKSXXOM-WUVVEJKKSA-N
MW326.46 g/mol
LogP4.76
Rot. Bonds7

About 2,3,4-trideuterio-5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrole

2,3,4-trideuterio-5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrole (PubChem CID 169445856) has the molecular formula C20H25N3O and a molecular weight of 326.46 g/mol. Its IUPAC name is 2,3,4-trideuterio-5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrole.

Molecular Properties

Compound Name2,3,4-trideuterio-5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrole
PubChem CID169445856
Molecular FormulaC20H25N3O
Molecular Weight326.46 g/mol
Exact Mass326.22
IUPAC Name2,3,4-trideuterio-5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrole
SMILES[2H]c1[nH]c(C2=NC(=Cc3cc(CCCCC)c(C)[nH]3)C(OC)=C2)c([2H])c1[2H]
InChIInChI=1S/C20H25N3O/c1-4-5-6-8-15-11-16(22-14(15)2)12-19-20(24-3)13-18(23-19)17-9-7-10-21-17/h7,9-13,21-22H,4-6,8H2,1-3H3/i7D,9D,10D
InChIKeySHUNBVWMKSXXOM-WUVVEJKKSA-N
XLogP4.76
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(5Z)-4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1-octyltriazole
CID 172679300
zinc bis(3-methoxy-2-[(5-methyl-4-pentylpyrrol-1-id-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole)
CID 135471925
(2Z)-2-[(5-dodecyl-1H-pyrrol-2-yl)methylidene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole
CID 135802867
2-[(5-hexyl-3-methyl-1H-pyrrol-2-yl)methylidene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole
CID 136504340
2-[(5-decyl-1H-pyrrol-2-yl)methylidene]-3-ethoxy-5-(5-methyl-1H-pyrrol-2-yl)pyrrole;hydrochloride
CID 70136775
(2Z)-2-[(5-decyl-1H-pyrrol-2-yl)methylidene]-3-ethoxy-5-(1H-pyrrol-2-yl)pyrrole
CID 135704039
3-propoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole
CID 136834288
ethyl 5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135540842
2,2-dimethylpropyl 2-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate
CID 172680384
5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-2-methyl-3-pentylpyrrole
CID 176947264
(2S)-2-ethyl-13-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-12-azabicyclo[9.2.1]tetradeca-1(13),11(14)-diene
CID 169423615
2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-3-propoxy-5-(1H-pyrrol-2-yl)pyrrole
CID 152780873

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trideuterio-5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrole?
The IUPAC name of 2,3,4-trideuterio-5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrole (CID 169445856) is 2,3,4-trideuterio-5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrole.
What is the SMILES notation for 2,3,4-trideuterio-5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrole?
The canonical SMILES for 2,3,4-trideuterio-5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrole is [2H]c1[nH]c(C2=NC(=Cc3cc(CCCCC)c(C)[nH]3)C(OC)=C2)c([2H])c1[2H].
What is the InChIKey of 2,3,4-trideuterio-5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrole?
The InChIKey is SHUNBVWMKSXXOM-WUVVEJKKSA-N. The full InChI is InChI=1S/C20H25N3O/c1-4-5-6-8-15-11-16(22-14(15)2)12-19-20(24-3)13-18(23-19)17-9-7-10-21-17/h7,9-13,21-22H,4-6,8H2,1-3H3/i7D,9D,10D.
What are the key properties of 2,3,4-trideuterio-5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrole?
2,3,4-trideuterio-5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrole has a molecular weight of 326.46 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trideuterio-5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrole is sourced from PubChem (CID 169445856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).