2-[5-[(4-iodo-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole

C20H18IN3O — CID 66750908

IUPAC2-[5-[(4-iodo-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole
SMILESCOc1cc(=C2C=c3ccccc3=N2)[nH]c1=Cc1[nH]c(C)c(I)c1C
InChIInChI=1S/C20H18IN3O/c1-11-15(22-12(2)20(11)21)9-18-19(25-3)10-17(24-18)16-8-13-6-4-5-7-14(13)23-16/h4-10,22,24H,1-3H3
InChIKeyMPSGJDFYHMNXNO-UHFFFAOYSA-N
MW443.29 g/mol
LogP1.62
Rot. Bonds2

About 2-[5-[(4-iodo-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole

2-[5-[(4-iodo-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole (PubChem CID 66750908) has the molecular formula C20H18IN3O and a molecular weight of 443.29 g/mol. Its IUPAC name is 2-[5-[(4-iodo-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole.

Molecular Properties

Compound Name2-[5-[(4-iodo-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole
PubChem CID66750908
Molecular FormulaC20H18IN3O
Molecular Weight443.29 g/mol
Exact Mass443.05
IUPAC Name2-[5-[(4-iodo-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole
SMILESCOc1cc(=C2C=c3ccccc3=N2)[nH]c1=Cc1[nH]c(C)c(I)c1C
InChIInChI=1S/C20H18IN3O/c1-11-15(22-12(2)20(11)21)9-18-19(25-3)10-17(24-18)16-8-13-6-4-5-7-14(13)23-16/h4-10,22,24H,1-3H3
InChIKeyMPSGJDFYHMNXNO-UHFFFAOYSA-N
XLogP1.62
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-iodo-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole?
The IUPAC name of 2-[5-[(4-iodo-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole (CID 66750908) is 2-[5-[(4-iodo-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole.
What is the SMILES notation for 2-[5-[(4-iodo-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole?
The canonical SMILES for 2-[5-[(4-iodo-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole is COc1cc(=C2C=c3ccccc3=N2)[nH]c1=Cc1[nH]c(C)c(I)c1C.
What is the InChIKey of 2-[5-[(4-iodo-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole?
The InChIKey is MPSGJDFYHMNXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18IN3O/c1-11-15(22-12(2)20(11)21)9-18-19(25-3)10-17(24-18)16-8-13-6-4-5-7-14(13)23-16/h4-10,22,24H,1-3H3.
What are the key properties of 2-[5-[(4-iodo-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole?
2-[5-[(4-iodo-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole has a molecular weight of 443.29 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-iodo-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole is sourced from PubChem (CID 66750908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).