2-[3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone

C17H18IN5O — CID 137376170

IUPAC2-[3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCn1cnc(-c2ccc3c(c2)c(I)cn3CC(=O)N2CCCC2)n1
InChIInChI=1S/C17H18IN5O/c1-21-11-19-17(20-21)12-4-5-15-13(8-12)14(18)9-23(15)10-16(24)22-6-2-3-7-22/h4-5,8-9,11H,2-3,6-7,10H2,1H3
InChIKeyDMAOJHYWZVWOPX-UHFFFAOYSA-N
MW435.27 g/mol
LogP2.66
Rot. Bonds3

About 2-[3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone

2-[3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 137376170) has the molecular formula C17H18IN5O and a molecular weight of 435.27 g/mol. Its IUPAC name is 2-[3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID137376170
Molecular FormulaC17H18IN5O
Molecular Weight435.27 g/mol
Exact Mass435.06
IUPAC Name2-[3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCn1cnc(-c2ccc3c(c2)c(I)cn3CC(=O)N2CCCC2)n1
InChIInChI=1S/C17H18IN5O/c1-21-11-19-17(20-21)12-4-5-15-13(8-12)14(18)9-23(15)10-16(24)22-6-2-3-7-22/h4-5,8-9,11H,2-3,6-7,10H2,1H3
InChIKeyDMAOJHYWZVWOPX-UHFFFAOYSA-N
XLogP2.66
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methyl-5-(1-methyl-1,2,4-triazol-3-yl)indol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 170299562
3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)-1-(2-pyrrolidin-1-ylethyl)indole
CID 137376153
2-(5-bromo-3-methylindol-1-yl)-1-pyrrolidin-1-ylethanone
CID 59397812
2-(3-methylindol-1-yl)-1-piperidin-1-ylethanone
CID 49371096
2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone
CID 18563468
1-(azepan-1-yl)-2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]ethanone
CID 18563563
1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid
CID 43825868
6-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)quinolin-4-one
CID 100742023
N-[4-(azepane-1-carbonyl)phenyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
CID 75475339
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-7-carboxylic acid
CID 59842863
2-[3-(aminomethyl)indol-1-yl]-1-piperidin-1-ylethanone
CID 66407285
1-(azepan-1-yl)-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethanone
CID 115944318

Frequently Asked Questions

What is the IUPAC name of 2-[3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone (CID 137376170) is 2-[3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone is Cn1cnc(-c2ccc3c(c2)c(I)cn3CC(=O)N2CCCC2)n1.
What is the InChIKey of 2-[3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is DMAOJHYWZVWOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18IN5O/c1-21-11-19-17(20-21)12-4-5-15-13(8-12)14(18)9-23(15)10-16(24)22-6-2-3-7-22/h4-5,8-9,11H,2-3,6-7,10H2,1H3.
What are the key properties of 2-[3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone?
2-[3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 435.27 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-iodo-5-(1-methyl-1,2,4-triazol-3-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 137376170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).