2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-iodo-6-methoxy-1H-indole

C22H23IN4O — CID 139991044

IUPAC2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-iodo-6-methoxy-1H-indole
SMILESCOc1ccc2c(I)c(CN3CCN(c4cccc5[nH]ccc45)CC3)[nH]c2c1
InChIInChI=1S/C22H23IN4O/c1-28-15-5-6-17-19(13-15)25-20(22(17)23)14-26-9-11-27(12-10-26)21-4-2-3-18-16(21)7-8-24-18/h2-8,13,24-25H,9-12,14H2,1H3
InChIKeyRJQKAVKGJHGLDX-UHFFFAOYSA-N
MW486.36 g/mol
LogP4.58
Rot. Bonds4

About 2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-iodo-6-methoxy-1H-indole

2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-iodo-6-methoxy-1H-indole (PubChem CID 139991044) has the molecular formula C22H23IN4O and a molecular weight of 486.36 g/mol. Its IUPAC name is 2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-iodo-6-methoxy-1H-indole.

Molecular Properties

Compound Name2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-iodo-6-methoxy-1H-indole
PubChem CID139991044
Molecular FormulaC22H23IN4O
Molecular Weight486.36 g/mol
Exact Mass486.09
IUPAC Name2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-iodo-6-methoxy-1H-indole
SMILESCOc1ccc2c(I)c(CN3CCN(c4cccc5[nH]ccc45)CC3)[nH]c2c1
InChIInChI=1S/C22H23IN4O/c1-28-15-5-6-17-19(13-15)25-20(22(17)23)14-26-9-11-27(12-10-26)21-4-2-3-18-16(21)7-8-24-18/h2-8,13,24-25H,9-12,14H2,1H3
InChIKeyRJQKAVKGJHGLDX-UHFFFAOYSA-N
XLogP4.58
TPSA47.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.36
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-iodo-6-methoxy-1H-indole?
The IUPAC name of 2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-iodo-6-methoxy-1H-indole (CID 139991044) is 2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-iodo-6-methoxy-1H-indole.
What is the SMILES notation for 2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-iodo-6-methoxy-1H-indole?
The canonical SMILES for 2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-iodo-6-methoxy-1H-indole is COc1ccc2c(I)c(CN3CCN(c4cccc5[nH]ccc45)CC3)[nH]c2c1.
What is the InChIKey of 2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-iodo-6-methoxy-1H-indole?
The InChIKey is RJQKAVKGJHGLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23IN4O/c1-28-15-5-6-17-19(13-15)25-20(22(17)23)14-26-9-11-27(12-10-26)21-4-2-3-18-16(21)7-8-24-18/h2-8,13,24-25H,9-12,14H2,1H3.
What are the key properties of 2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-iodo-6-methoxy-1H-indole?
2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-iodo-6-methoxy-1H-indole has a molecular weight of 486.36 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-iodo-6-methoxy-1H-indole is sourced from PubChem (CID 139991044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).