methyl 5-chloro-2-(1H-indol-4-ylmethyl)benzoate

C17H14ClNO2 — CID 161242835

IUPACmethyl 5-chloro-2-(1H-indol-4-ylmethyl)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1Cc1cccc2[nH]ccc12
InChIInChI=1S/C17H14ClNO2/c1-21-17(20)15-10-13(18)6-5-12(15)9-11-3-2-4-16-14(11)7-8-19-16/h2-8,10,19H,9H2,1H3
InChIKeyIHVRTAYKSRWLBY-UHFFFAOYSA-N
MW299.76 g/mol
LogP4.20
Rot. Bonds3

About methyl 5-chloro-2-(1H-indol-4-ylmethyl)benzoate

methyl 5-chloro-2-(1H-indol-4-ylmethyl)benzoate (PubChem CID 161242835) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is methyl 5-chloro-2-(1H-indol-4-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(1H-indol-4-ylmethyl)benzoate
PubChem CID161242835
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Namemethyl 5-chloro-2-(1H-indol-4-ylmethyl)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1Cc1cccc2[nH]ccc12
InChIInChI=1S/C17H14ClNO2/c1-21-17(20)15-10-13(18)6-5-12(15)9-11-3-2-4-16-14(11)7-8-19-16/h2-8,10,19H,9H2,1H3
InChIKeyIHVRTAYKSRWLBY-UHFFFAOYSA-N
XLogP4.20
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 5-chloro-2-(1H-indol-4-ylamino)benzoate
CID 90152576
methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 162053058
methyl 2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 75130384
methyl 3-[(1H-indol-4-ylmethylcarbamoylamino)methyl]-4-methylbenzoate
CID 166389016
methyl 2-[(1-butylindol-5-yl)methyl]-5-chlorobenzoate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate
CID 158520652
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
N-(1H-indol-4-ylmethyl)propanamide
CID 176935116
6-chloro-4-(1H-indol-4-ylmethylamino)-N-methylpyridine-3-carboxamide
CID 143999736
methyl 6-hydroxy-1H-indole-4-carboxylate
CID 76846746
methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
CID 146010455
methyl 2-[(2,4-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3111811
4-(2-methylbut-2-enyl)-1H-indole
CID 141009102

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(1H-indol-4-ylmethyl)benzoate?
The IUPAC name of methyl 5-chloro-2-(1H-indol-4-ylmethyl)benzoate (CID 161242835) is methyl 5-chloro-2-(1H-indol-4-ylmethyl)benzoate.
What is the SMILES notation for methyl 5-chloro-2-(1H-indol-4-ylmethyl)benzoate?
The canonical SMILES for methyl 5-chloro-2-(1H-indol-4-ylmethyl)benzoate is COC(=O)c1cc(Cl)ccc1Cc1cccc2[nH]ccc12.
What is the InChIKey of methyl 5-chloro-2-(1H-indol-4-ylmethyl)benzoate?
The InChIKey is IHVRTAYKSRWLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c1-21-17(20)15-10-13(18)6-5-12(15)9-11-3-2-4-16-14(11)7-8-19-16/h2-8,10,19H,9H2,1H3.
What are the key properties of methyl 5-chloro-2-(1H-indol-4-ylmethyl)benzoate?
methyl 5-chloro-2-(1H-indol-4-ylmethyl)benzoate has a molecular weight of 299.76 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(1H-indol-4-ylmethyl)benzoate is sourced from PubChem (CID 161242835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).