methyl 5-cyclopropyl-2-[(3-phenyl-1H-indol-5-yl)methyl]benzoate

C26H23NO2 — CID 160691384

IUPACmethyl 5-cyclopropyl-2-[(3-phenyl-1H-indol-5-yl)methyl]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Cc1ccc2[nH]cc(-c3ccccc3)c2c1
InChIInChI=1S/C26H23NO2/c1-29-26(28)22-15-20(18-8-9-18)10-11-21(22)13-17-7-12-25-23(14-17)24(16-27-25)19-5-3-2-4-6-19/h2-7,10-12,14-16,18,27H,8-9,13H2,1H3
InChIKeyUEQYJTJAKTYCGH-UHFFFAOYSA-N
MW381.48 g/mol
LogP6.09
Rot. Bonds5

About methyl 5-cyclopropyl-2-[(3-phenyl-1H-indol-5-yl)methyl]benzoate

methyl 5-cyclopropyl-2-[(3-phenyl-1H-indol-5-yl)methyl]benzoate (PubChem CID 160691384) has the molecular formula C26H23NO2 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-[(3-phenyl-1H-indol-5-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-[(3-phenyl-1H-indol-5-yl)methyl]benzoate
PubChem CID160691384
Molecular FormulaC26H23NO2
Molecular Weight381.48 g/mol
Exact Mass381.17
IUPAC Namemethyl 5-cyclopropyl-2-[(3-phenyl-1H-indol-5-yl)methyl]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Cc1ccc2[nH]cc(-c3ccccc3)c2c1
InChIInChI=1S/C26H23NO2/c1-29-26(28)22-15-20(18-8-9-18)10-11-21(22)13-17-7-12-25-23(14-17)24(16-27-25)19-5-3-2-4-6-19/h2-7,10-12,14-16,18,27H,8-9,13H2,1H3
InChIKeyUEQYJTJAKTYCGH-UHFFFAOYSA-N
XLogP6.09
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)methyl]-5-cyclopropylbenzoate
CID 158130333
2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylbenzoate
CID 159768492
5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 161345289
5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoate
CID 160747724
methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-(4-methoxyphenyl)indol-5-yl]methyl]benzoate
CID 157162420
methyl 5-(3-hydroxycyclobutyl)-1H-indole-3-carboxylate
CID 168986739
5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoate
CID 158615651
methyl 2-[(3-bromo-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 158582016
methyl 2-(1H-indol-3-yl)benzoate
CID 67678189
5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylate
CID 161341013
methyl 5-cyclopropyl-2-fluorobenzoate
CID 126696591
ethyl 6-[(2-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 118578466

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-[(3-phenyl-1H-indol-5-yl)methyl]benzoate?
The IUPAC name of methyl 5-cyclopropyl-2-[(3-phenyl-1H-indol-5-yl)methyl]benzoate (CID 160691384) is methyl 5-cyclopropyl-2-[(3-phenyl-1H-indol-5-yl)methyl]benzoate.
What is the SMILES notation for methyl 5-cyclopropyl-2-[(3-phenyl-1H-indol-5-yl)methyl]benzoate?
The canonical SMILES for methyl 5-cyclopropyl-2-[(3-phenyl-1H-indol-5-yl)methyl]benzoate is COC(=O)c1cc(C2CC2)ccc1Cc1ccc2[nH]cc(-c3ccccc3)c2c1.
What is the InChIKey of methyl 5-cyclopropyl-2-[(3-phenyl-1H-indol-5-yl)methyl]benzoate?
The InChIKey is UEQYJTJAKTYCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO2/c1-29-26(28)22-15-20(18-8-9-18)10-11-21(22)13-17-7-12-25-23(14-17)24(16-27-25)19-5-3-2-4-6-19/h2-7,10-12,14-16,18,27H,8-9,13H2,1H3.
What are the key properties of methyl 5-cyclopropyl-2-[(3-phenyl-1H-indol-5-yl)methyl]benzoate?
methyl 5-cyclopropyl-2-[(3-phenyl-1H-indol-5-yl)methyl]benzoate has a molecular weight of 381.48 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-2-[(3-phenyl-1H-indol-5-yl)methyl]benzoate is sourced from PubChem (CID 160691384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).