2-[(5Z)-5-[(3-iodo-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]-3-[(4-propylpiperazin-1-yl)methyl]indole

C27H32IN5O — CID 158353380

IUPAC2-[(5Z)-5-[(3-iodo-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]-3-[(4-propylpiperazin-1-yl)methyl]indole
SMILESCCCN1CCN(CC2=c3ccccc3=NC2=c2cc(OC)/c(=C/c3[nH]c(C)cc3I)[nH]2)CC1
InChIInChI=1S/C27H32IN5O/c1-4-9-32-10-12-33(13-11-32)17-20-19-7-5-6-8-22(19)31-27(20)25-16-26(34-3)24(30-25)15-23-21(28)14-18(2)29-23/h5-8,14-16,29-30H,4,9-13,17H2,1-3H3/b24-15-,27-25?
InChIKeyNIISKADUFHBSBR-FNAOFXIQSA-N
MW569.49 g/mol
LogP1.71
Rot. Bonds6

About 2-[(5Z)-5-[(3-iodo-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]-3-[(4-propylpiperazin-1-yl)methyl]indole

2-[(5Z)-5-[(3-iodo-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]-3-[(4-propylpiperazin-1-yl)methyl]indole (PubChem CID 158353380) has the molecular formula C27H32IN5O and a molecular weight of 569.49 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-iodo-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]-3-[(4-propylpiperazin-1-yl)methyl]indole.

Molecular Properties

Compound Name2-[(5Z)-5-[(3-iodo-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]-3-[(4-propylpiperazin-1-yl)methyl]indole
PubChem CID158353380
Molecular FormulaC27H32IN5O
Molecular Weight569.49 g/mol
Exact Mass569.17
IUPAC Name2-[(5Z)-5-[(3-iodo-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]-3-[(4-propylpiperazin-1-yl)methyl]indole
SMILESCCCN1CCN(CC2=c3ccccc3=NC2=c2cc(OC)/c(=C/c3[nH]c(C)cc3I)[nH]2)CC1
InChIInChI=1S/C27H32IN5O/c1-4-9-32-10-12-33(13-11-32)17-20-19-7-5-6-8-22(19)31-27(20)25-16-26(34-3)24(30-25)15-23-21(28)14-18(2)29-23/h5-8,14-16,29-30H,4,9-13,17H2,1-3H3/b24-15-,27-25?
InChIKeyNIISKADUFHBSBR-FNAOFXIQSA-N
XLogP1.71
TPSA59.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.49
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(5Z)-5-[(3-iodo-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]-3-[(4-propylpiperazin-1-yl)methyl]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(3-iodo-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]-3-[(4-propylpiperazin-1-yl)methyl]indole?
The IUPAC name of 2-[(5Z)-5-[(3-iodo-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]-3-[(4-propylpiperazin-1-yl)methyl]indole (CID 158353380) is 2-[(5Z)-5-[(3-iodo-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]-3-[(4-propylpiperazin-1-yl)methyl]indole.
What is the SMILES notation for 2-[(5Z)-5-[(3-iodo-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]-3-[(4-propylpiperazin-1-yl)methyl]indole?
The canonical SMILES for 2-[(5Z)-5-[(3-iodo-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]-3-[(4-propylpiperazin-1-yl)methyl]indole is CCCN1CCN(CC2=c3ccccc3=NC2=c2cc(OC)/c(=C/c3[nH]c(C)cc3I)[nH]2)CC1.
What is the InChIKey of 2-[(5Z)-5-[(3-iodo-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]-3-[(4-propylpiperazin-1-yl)methyl]indole?
The InChIKey is NIISKADUFHBSBR-FNAOFXIQSA-N. The full InChI is InChI=1S/C27H32IN5O/c1-4-9-32-10-12-33(13-11-32)17-20-19-7-5-6-8-22(19)31-27(20)25-16-26(34-3)24(30-25)15-23-21(28)14-18(2)29-23/h5-8,14-16,29-30H,4,9-13,17H2,1-3H3/b24-15-,27-25?.
What are the key properties of 2-[(5Z)-5-[(3-iodo-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]-3-[(4-propylpiperazin-1-yl)methyl]indole?
2-[(5Z)-5-[(3-iodo-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]-3-[(4-propylpiperazin-1-yl)methyl]indole has a molecular weight of 569.49 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(3-iodo-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]-3-[(4-propylpiperazin-1-yl)methyl]indole is sourced from PubChem (CID 158353380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).