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

C38H36Cl2N2O4 — CID 158520652

IUPACmethyl 2-[(1-butylindol-5-yl)methyl]-5-chlorobenzoate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate
SMILESCCCCn1ccc2cc(Cc3ccc(Cl)cc3C(=O)OC)ccc21.COC(=O)c1cc(Cl)ccc1Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C21H22ClNO2.C17H14ClNO2/c1-3-4-10-23-11-9-17-13-15(5-8-20(17)23)12-16-6-7-18(22)14-19(16)21(24)25-2;1-21-17(20)15-10-14(18)4-3-12(15)8-11-2-5-16-13(9-11)6-7-19-16/h5-9,11,13-14H,3-4,10,12H2,1-2H3;2-7,9-10,19H,8H2,1H3
InChIKeyHMEHROUQCCREGA-UHFFFAOYSA-N
MW655.62 g/mol
LogP9.67
Rot. Bonds9

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

methyl 2-[(1-butylindol-5-yl)methyl]-5-chlorobenzoate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate (PubChem CID 158520652) has the molecular formula C38H36Cl2N2O4 and a molecular weight of 655.62 g/mol. Its IUPAC name is methyl 2-[(1-butylindol-5-yl)methyl]-5-chlorobenzoate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[(1-butylindol-5-yl)methyl]-5-chlorobenzoate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate
PubChem CID158520652
Molecular FormulaC38H36Cl2N2O4
Molecular Weight655.62 g/mol
Exact Mass654.21
IUPAC Namemethyl 2-[(1-butylindol-5-yl)methyl]-5-chlorobenzoate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate
SMILESCCCCn1ccc2cc(Cc3ccc(Cl)cc3C(=O)OC)ccc21.COC(=O)c1cc(Cl)ccc1Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C21H22ClNO2.C17H14ClNO2/c1-3-4-10-23-11-9-17-13-15(5-8-20(17)23)12-16-6-7-18(22)14-19(16)21(24)25-2;1-21-17(20)15-10-14(18)4-3-12(15)8-11-2-5-16-13(9-11)6-7-19-16/h5-9,11,13-14H,3-4,10,12H2,1-2H3;2-7,9-10,19H,8H2,1H3
InChIKeyHMEHROUQCCREGA-UHFFFAOYSA-N
XLogP9.67
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.62
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 162053058
methyl 2-[[1-[(3-bromophenyl)methyl]indol-5-yl]methyl]-5-chlorobenzoate
CID 159752116
methyl 5-chloro-2-[(1-cyclopropylindol-5-yl)methyl]benzoate
CID 161355988
methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-(4-methoxyphenyl)indol-5-yl]methyl]benzoate
CID 157162420
5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 158683680
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
2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid
CID 157427353
methyl 5-chloro-2-(1H-indol-4-ylmethyl)benzoate
CID 161242835
(1-butylindol-5-yl)methanol
CID 102912394
1-butyl-6-chloroindole
CID 67583801
1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-propan-2-ylbenzoate
CID 157422020
3-(1-hexylindol-5-yl)propanoic acid
CID 20770765

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-butylindol-5-yl)methyl]-5-chlorobenzoate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate?
The IUPAC name of methyl 2-[(1-butylindol-5-yl)methyl]-5-chlorobenzoate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate (CID 158520652) is methyl 2-[(1-butylindol-5-yl)methyl]-5-chlorobenzoate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate.
What is the SMILES notation for methyl 2-[(1-butylindol-5-yl)methyl]-5-chlorobenzoate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate?
The canonical SMILES for methyl 2-[(1-butylindol-5-yl)methyl]-5-chlorobenzoate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate is CCCCn1ccc2cc(Cc3ccc(Cl)cc3C(=O)OC)ccc21.COC(=O)c1cc(Cl)ccc1Cc1ccc2[nH]ccc2c1.
What is the InChIKey of methyl 2-[(1-butylindol-5-yl)methyl]-5-chlorobenzoate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate?
The InChIKey is HMEHROUQCCREGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO2.C17H14ClNO2/c1-3-4-10-23-11-9-17-13-15(5-8-20(17)23)12-16-6-7-18(22)14-19(16)21(24)25-2;1-21-17(20)15-10-14(18)4-3-12(15)8-11-2-5-16-13(9-11)6-7-19-16/h5-9,11,13-14H,3-4,10,12H2,1-2H3;2-7,9-10,19H,8H2,1H3.
What are the key properties of methyl 2-[(1-butylindol-5-yl)methyl]-5-chlorobenzoate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate?
methyl 2-[(1-butylindol-5-yl)methyl]-5-chlorobenzoate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate has a molecular weight of 655.62 g/mol, XLogP of 9.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-butylindol-5-yl)methyl]-5-chlorobenzoate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate is sourced from PubChem (CID 158520652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).