methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate

C40H32Cl2N2O4 — CID 162053058

IUPACmethyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1Cc1ccc2[nH]ccc2c1.COC(=O)c1cc(Cl)ccc1Cc1ccc2c(ccn2-c2ccccc2)c1
InChIInChI=1S/C23H18ClNO2.C17H14ClNO2/c1-27-23(26)21-15-19(24)9-8-17(21)13-16-7-10-22-18(14-16)11-12-25(22)20-5-3-2-4-6-20;1-21-17(20)15-10-14(18)4-3-12(15)8-11-2-5-16-13(9-11)6-7-19-16/h2-12,14-15H,13H2,1H3;2-7,9-10,19H,8H2,1H3
InChIKeyYYUNHBGGGQIPRR-UHFFFAOYSA-N
MW675.61 g/mol
LogP9.86
Rot. Bonds7

About methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate

methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate (PubChem CID 162053058) has the molecular formula C40H32Cl2N2O4 and a molecular weight of 675.61 g/mol. Its IUPAC name is methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate
PubChem CID162053058
Molecular FormulaC40H32Cl2N2O4
Molecular Weight675.61 g/mol
Exact Mass674.17
IUPAC Namemethyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1Cc1ccc2[nH]ccc2c1.COC(=O)c1cc(Cl)ccc1Cc1ccc2c(ccn2-c2ccccc2)c1
InChIInChI=1S/C23H18ClNO2.C17H14ClNO2/c1-27-23(26)21-15-19(24)9-8-17(21)13-16-7-10-22-18(14-16)11-12-25(22)20-5-3-2-4-6-20;1-21-17(20)15-10-14(18)4-3-12(15)8-11-2-5-16-13(9-11)6-7-19-16/h2-12,14-15H,13H2,1H3;2-7,9-10,19H,8H2,1H3
InChIKeyYYUNHBGGGQIPRR-UHFFFAOYSA-N
XLogP9.86
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.61
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate with MolForge

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Related Compounds

5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 158683680
methyl 2-[(1-butylindol-5-yl)methyl]-5-chlorobenzoate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate
CID 158520652
methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-(4-methoxyphenyl)indol-5-yl]methyl]benzoate
CID 157162420
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-[(1-cyclopropylindol-5-yl)methyl]benzoate
CID 161355988
methyl 2-[[1-[(3-bromophenyl)methyl]indol-5-yl]methyl]-5-chlorobenzoate
CID 159752116
5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate
CID 158596304
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 5-chloro-2-(1H-indol-4-ylmethyl)benzoate
CID 161242835
2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid
CID 157427353
5-chloro-2-[[1-(6-methylpyridazin-3-yl)indol-5-yl]methyl]benzoic acid
CID 161316029
1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-propan-2-ylbenzoate
CID 157422020

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate?
The IUPAC name of methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate (CID 162053058) is methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate.
What is the SMILES notation for methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate?
The canonical SMILES for methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate is COC(=O)c1cc(Cl)ccc1Cc1ccc2[nH]ccc2c1.COC(=O)c1cc(Cl)ccc1Cc1ccc2c(ccn2-c2ccccc2)c1.
What is the InChIKey of methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate?
The InChIKey is YYUNHBGGGQIPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO2.C17H14ClNO2/c1-27-23(26)21-15-19(24)9-8-17(21)13-16-7-10-22-18(14-16)11-12-25(22)20-5-3-2-4-6-20;1-21-17(20)15-10-14(18)4-3-12(15)8-11-2-5-16-13(9-11)6-7-19-16/h2-12,14-15H,13H2,1H3;2-7,9-10,19H,8H2,1H3.
What are the key properties of methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate?
methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate has a molecular weight of 675.61 g/mol, XLogP of 9.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate is sourced from PubChem (CID 162053058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).