1-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydroindole

C13H15N3O — CID 24951527

IUPAC1-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydroindole
SMILESCOc1ccc2c(c1)CCN2Cc1cnc[nH]1
InChIInChI=1S/C13H15N3O/c1-17-12-2-3-13-10(6-12)4-5-16(13)8-11-7-14-9-15-11/h2-3,6-7,9H,4-5,8H2,1H3,(H,14,15)
InChIKeyLJQGGZRJQSSDLK-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.98
Rot. Bonds3

About 1-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydroindole

1-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydroindole (PubChem CID 24951527) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydroindole.

Molecular Properties

Compound Name1-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydroindole
PubChem CID24951527
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name1-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydroindole
SMILESCOc1ccc2c(c1)CCN2Cc1cnc[nH]1
InChIInChI=1S/C13H15N3O/c1-17-12-2-3-13-10(6-12)4-5-16(13)8-11-7-14-9-15-11/h2-3,6-7,9H,4-5,8H2,1H3,(H,14,15)
InChIKeyLJQGGZRJQSSDLK-UHFFFAOYSA-N
XLogP1.98
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(1H-imidazol-5-ylmethyl)-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine
CID 24952252
1-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydroindole
CID 24951528
1-(1H-imidazol-5-ylmethyl)-6-(4-methylphenyl)-2,3-dihydroindole
CID 59435409
5-fluoro-1-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydroindole
CID 59468899
methyl N-ethyl-N-[1-(1H-imidazol-5-ylmethyl)-2,3-dihydroindol-6-yl]carbamate
CID 59468790
1-(1H-imidazol-5-ylmethyl)-N-methyl-2,3-dihydroindole-6-carboxamide
CID 59468734
1-[1-(1H-imidazol-5-ylmethyl)-2,3-dihydroindol-6-yl]-3-methylurea
CID 59468844
1-(1H-imidazol-5-ylmethyl)-6-[1-(2-methoxyethyl)tetrazol-5-yl]-2,3-dihydroindole
CID 59435343
methyl N,N'-diethyl-N-[1-(1H-imidazol-5-ylmethyl)-2,3-dihydroindol-6-yl]carbamimidate
CID 143737353
1-(1H-imidazol-5-ylmethyl)-6-thiophen-2-yl-2,3-dihydroindole
CID 59435411
N-[2-[1-(1H-imidazol-5-ylmethyl)-2,3-dihydroindol-6-yl]phenyl]methanesulfonamide
CID 59435406
3-methoxypropyl N-[1-(1H-imidazol-5-ylmethyl)-2,3-dihydroindol-6-yl]-N-methylcarbamate
CID 25173230

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydroindole?
The IUPAC name of 1-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydroindole (CID 24951527) is 1-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydroindole.
What is the SMILES notation for 1-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydroindole?
The canonical SMILES for 1-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydroindole is COc1ccc2c(c1)CCN2Cc1cnc[nH]1.
What is the InChIKey of 1-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydroindole?
The InChIKey is LJQGGZRJQSSDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-17-12-2-3-13-10(6-12)4-5-16(13)8-11-7-14-9-15-11/h2-3,6-7,9H,4-5,8H2,1H3,(H,14,15).
What are the key properties of 1-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydroindole?
1-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydroindole has a molecular weight of 229.28 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydroindole is sourced from PubChem (CID 24951527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).