methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-(4-methoxyphenyl)indol-5-yl]methyl]benzoate

C47H44N2O5 — CID 157162420

IUPACmethyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-(4-methoxyphenyl)indol-5-yl]methyl]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Cc1ccc2[nH]ccc2c1.COC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(ccn2-c2ccc(OC)cc2)c1
InChIInChI=1S/C27H25NO3.C20H19NO2/c1-30-24-10-8-23(9-11-24)28-14-13-22-16-18(3-12-26(22)28)15-21-7-6-20(19-4-5-19)17-25(21)27(29)31-2;1-23-20(22)18-12-15(14-3-4-14)5-6-16(18)10-13-2-7-19-17(11-13)8-9-21-19/h3,6-14,16-17,19H,4-5,15H2,1-2H3;2,5-9,11-12,14,21H,3-4,10H2,1H3
InChIKeyAMNKHTBNOBNBQX-UHFFFAOYSA-N
MW716.88 g/mol
LogP10.32
Rot. Bonds10

About methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-(4-methoxyphenyl)indol-5-yl]methyl]benzoate

methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-(4-methoxyphenyl)indol-5-yl]methyl]benzoate (PubChem CID 157162420) has the molecular formula C47H44N2O5 and a molecular weight of 716.88 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-(4-methoxyphenyl)indol-5-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-(4-methoxyphenyl)indol-5-yl]methyl]benzoate
PubChem CID157162420
Molecular FormulaC47H44N2O5
Molecular Weight716.88 g/mol
Exact Mass716.33
IUPAC Namemethyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-(4-methoxyphenyl)indol-5-yl]methyl]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Cc1ccc2[nH]ccc2c1.COC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(ccn2-c2ccc(OC)cc2)c1
InChIInChI=1S/C27H25NO3.C20H19NO2/c1-30-24-10-8-23(9-11-24)28-14-13-22-16-18(3-12-26(22)28)15-21-7-6-20(19-4-5-19)17-25(21)27(29)31-2;1-23-20(22)18-12-15(14-3-4-14)5-6-16(18)10-13-2-7-19-17(11-13)8-9-21-19/h3,6-14,16-17,19H,4-5,15H2,1-2H3;2,5-9,11-12,14,21H,3-4,10H2,1H3
InChIKeyAMNKHTBNOBNBQX-UHFFFAOYSA-N
XLogP10.32
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 510.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-(4-methoxyphenyl)indol-5-yl]methyl]benzoate with MolForge

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Related Compounds

5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 161345289
methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 162053058
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-[(1-butylindol-5-yl)methyl]-5-chlorobenzoate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate
CID 158520652
2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylbenzoate
CID 159768492
5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 158683680
methyl 5-cyclopropyl-2-[[1-(4-hydroxyphenyl)indol-5-yl]amino]benzoate
CID 144619139
methyl 5-cyclopropyl-2-[[1-(3-fluorophenyl)indol-5-yl]methyl]pyridine-3-carboxylate
CID 159954471
methyl 5-cyclopropyl-2-[(3-phenyl-1H-indol-5-yl)methyl]benzoate
CID 160691384
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
5-cyclopropyl-2-[[1-(cyclopropylmethyl)indol-5-yl]methyl]benzoic acid
CID 159831646
methyl 5-chloro-2-[(1-cyclopropylindol-5-yl)methyl]benzoate
CID 161355988

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-(4-methoxyphenyl)indol-5-yl]methyl]benzoate?
The IUPAC name of methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-(4-methoxyphenyl)indol-5-yl]methyl]benzoate (CID 157162420) is methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-(4-methoxyphenyl)indol-5-yl]methyl]benzoate.
What is the SMILES notation for methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-(4-methoxyphenyl)indol-5-yl]methyl]benzoate?
The canonical SMILES for methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-(4-methoxyphenyl)indol-5-yl]methyl]benzoate is COC(=O)c1cc(C2CC2)ccc1Cc1ccc2[nH]ccc2c1.COC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(ccn2-c2ccc(OC)cc2)c1.
What is the InChIKey of methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-(4-methoxyphenyl)indol-5-yl]methyl]benzoate?
The InChIKey is AMNKHTBNOBNBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3.C20H19NO2/c1-30-24-10-8-23(9-11-24)28-14-13-22-16-18(3-12-26(22)28)15-21-7-6-20(19-4-5-19)17-25(21)27(29)31-2;1-23-20(22)18-12-15(14-3-4-14)5-6-16(18)10-13-2-7-19-17(11-13)8-9-21-19/h3,6-14,16-17,19H,4-5,15H2,1-2H3;2,5-9,11-12,14,21H,3-4,10H2,1H3.
What are the key properties of methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-(4-methoxyphenyl)indol-5-yl]methyl]benzoate?
methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-(4-methoxyphenyl)indol-5-yl]methyl]benzoate has a molecular weight of 716.88 g/mol, XLogP of 10.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-(4-methoxyphenyl)indol-5-yl]methyl]benzoate is sourced from PubChem (CID 157162420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).