3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)-1-(2-pyrrolidin-1-ylethyl)indole

C17H20IN5 — CID 137376153

IUPAC3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)-1-(2-pyrrolidin-1-ylethyl)indole
SMILESCn1cnc(-c2ccc3c(c2)c(I)cn3CCN2CCCC2)n1
InChIInChI=1S/C17H20IN5/c1-21-12-19-17(20-21)13-4-5-16-14(10-13)15(18)11-23(16)9-8-22-6-2-3-7-22/h4-5,10-12H,2-3,6-9H2,1H3
InChIKeyRLAJBOHHRLYUQS-UHFFFAOYSA-N
MW421.29 g/mol
LogP3.14
Rot. Bonds4

About 3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)-1-(2-pyrrolidin-1-ylethyl)indole

3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)-1-(2-pyrrolidin-1-ylethyl)indole (PubChem CID 137376153) has the molecular formula C17H20IN5 and a molecular weight of 421.29 g/mol. Its IUPAC name is 3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)-1-(2-pyrrolidin-1-ylethyl)indole.

Molecular Properties

Compound Name3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)-1-(2-pyrrolidin-1-ylethyl)indole
PubChem CID137376153
Molecular FormulaC17H20IN5
Molecular Weight421.29 g/mol
Exact Mass421.08
IUPAC Name3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)-1-(2-pyrrolidin-1-ylethyl)indole
SMILESCn1cnc(-c2ccc3c(c2)c(I)cn3CCN2CCCC2)n1
InChIInChI=1S/C17H20IN5/c1-21-12-19-17(20-21)13-4-5-16-14(10-13)15(18)11-23(16)9-8-22-6-2-3-7-22/h4-5,10-12H,2-3,6-9H2,1H3
InChIKeyRLAJBOHHRLYUQS-UHFFFAOYSA-N
XLogP3.14
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)-1-(2-pyrrolidin-1-ylethyl)indole?
The IUPAC name of 3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)-1-(2-pyrrolidin-1-ylethyl)indole (CID 137376153) is 3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)-1-(2-pyrrolidin-1-ylethyl)indole.
What is the SMILES notation for 3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)-1-(2-pyrrolidin-1-ylethyl)indole?
The canonical SMILES for 3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)-1-(2-pyrrolidin-1-ylethyl)indole is Cn1cnc(-c2ccc3c(c2)c(I)cn3CCN2CCCC2)n1.
What is the InChIKey of 3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)-1-(2-pyrrolidin-1-ylethyl)indole?
The InChIKey is RLAJBOHHRLYUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20IN5/c1-21-12-19-17(20-21)13-4-5-16-14(10-13)15(18)11-23(16)9-8-22-6-2-3-7-22/h4-5,10-12H,2-3,6-9H2,1H3.
What are the key properties of 3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)-1-(2-pyrrolidin-1-ylethyl)indole?
3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)-1-(2-pyrrolidin-1-ylethyl)indole has a molecular weight of 421.29 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)-1-(2-pyrrolidin-1-ylethyl)indole is sourced from PubChem (CID 137376153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).