benzyl 1-(3-methoxy-3-oxopropyl)-3,5-dimethylindole-2-carboxylate

C22H23NO4 — CID 70160834

IUPACbenzyl 1-(3-methoxy-3-oxopropyl)-3,5-dimethylindole-2-carboxylate
SMILESCOC(=O)CCn1c(C(=O)OCc2ccccc2)c(C)c2cc(C)ccc21
InChIInChI=1S/C22H23NO4/c1-15-9-10-19-18(13-15)16(2)21(23(19)12-11-20(24)26-3)22(25)27-14-17-7-5-4-6-8-17/h4-10,13H,11-12,14H2,1-3H3
InChIKeyOXNFYNLWODZQOU-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.18
Rot. Bonds6

About benzyl 1-(3-methoxy-3-oxopropyl)-3,5-dimethylindole-2-carboxylate

benzyl 1-(3-methoxy-3-oxopropyl)-3,5-dimethylindole-2-carboxylate (PubChem CID 70160834) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is benzyl 1-(3-methoxy-3-oxopropyl)-3,5-dimethylindole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(3-methoxy-3-oxopropyl)-3,5-dimethylindole-2-carboxylate
PubChem CID70160834
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Namebenzyl 1-(3-methoxy-3-oxopropyl)-3,5-dimethylindole-2-carboxylate
SMILESCOC(=O)CCn1c(C(=O)OCc2ccccc2)c(C)c2cc(C)ccc21
InChIInChI=1S/C22H23NO4/c1-15-9-10-19-18(13-15)16(2)21(23(19)12-11-20(24)26-3)22(25)27-14-17-7-5-4-6-8-17/h4-10,13H,11-12,14H2,1-3H3
InChIKeyOXNFYNLWODZQOU-UHFFFAOYSA-N
XLogP4.18
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 155731050
benzyl 3,5-dimethylbenzoate
CID 54359872
benzyl 2-cyano-5-methylbenzoate
CID 172648962
methyl 2-[1-(2-aminoethyl)-2,5-dimethylindol-3-yl]acetate
CID 83948475
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 3-[3-(imidazol-1-ylmethyl)-2-methyl-5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]indol-1-yl]propanoate
CID 86752486
methyl 3-[5-methyl-3-(4-methylphenyl)-2-oxobenzimidazol-1-yl]propanoate
CID 122212842
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 5123242
2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 61294074
methyl 4-(1,2,5-trimethylindol-3-yl)butanoate
CID 170946702

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(3-methoxy-3-oxopropyl)-3,5-dimethylindole-2-carboxylate?
The IUPAC name of benzyl 1-(3-methoxy-3-oxopropyl)-3,5-dimethylindole-2-carboxylate (CID 70160834) is benzyl 1-(3-methoxy-3-oxopropyl)-3,5-dimethylindole-2-carboxylate.
What is the SMILES notation for benzyl 1-(3-methoxy-3-oxopropyl)-3,5-dimethylindole-2-carboxylate?
The canonical SMILES for benzyl 1-(3-methoxy-3-oxopropyl)-3,5-dimethylindole-2-carboxylate is COC(=O)CCn1c(C(=O)OCc2ccccc2)c(C)c2cc(C)ccc21.
What is the InChIKey of benzyl 1-(3-methoxy-3-oxopropyl)-3,5-dimethylindole-2-carboxylate?
The InChIKey is OXNFYNLWODZQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-15-9-10-19-18(13-15)16(2)21(23(19)12-11-20(24)26-3)22(25)27-14-17-7-5-4-6-8-17/h4-10,13H,11-12,14H2,1-3H3.
What are the key properties of benzyl 1-(3-methoxy-3-oxopropyl)-3,5-dimethylindole-2-carboxylate?
benzyl 1-(3-methoxy-3-oxopropyl)-3,5-dimethylindole-2-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(3-methoxy-3-oxopropyl)-3,5-dimethylindole-2-carboxylate is sourced from PubChem (CID 70160834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).