methyl 6-chloro-1-[2-(dimethylamino)ethyl]indole-3-carboxylate

C14H17ClN2O2 — CID 68504879

IUPACmethyl 6-chloro-1-[2-(dimethylamino)ethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CCN(C)C)c2cc(Cl)ccc12
InChIInChI=1S/C14H17ClN2O2/c1-16(2)6-7-17-9-12(14(18)19-3)11-5-4-10(15)8-13(11)17/h4-5,8-9H,6-7H2,1-3H3
InChIKeyVZHLKLGJRHIDCM-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.64
Rot. Bonds4

About methyl 6-chloro-1-[2-(dimethylamino)ethyl]indole-3-carboxylate

methyl 6-chloro-1-[2-(dimethylamino)ethyl]indole-3-carboxylate (PubChem CID 68504879) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is methyl 6-chloro-1-[2-(dimethylamino)ethyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-1-[2-(dimethylamino)ethyl]indole-3-carboxylate
PubChem CID68504879
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC Namemethyl 6-chloro-1-[2-(dimethylamino)ethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CCN(C)C)c2cc(Cl)ccc12
InChIInChI=1S/C14H17ClN2O2/c1-16(2)6-7-17-9-12(14(18)19-3)11-5-4-10(15)8-13(11)17/h4-5,8-9H,6-7H2,1-3H3
InChIKeyVZHLKLGJRHIDCM-UHFFFAOYSA-N
XLogP2.64
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-1-[2-(dimethylamino)ethyl]indole-3-carboxylate?
The IUPAC name of methyl 6-chloro-1-[2-(dimethylamino)ethyl]indole-3-carboxylate (CID 68504879) is methyl 6-chloro-1-[2-(dimethylamino)ethyl]indole-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-1-[2-(dimethylamino)ethyl]indole-3-carboxylate?
The canonical SMILES for methyl 6-chloro-1-[2-(dimethylamino)ethyl]indole-3-carboxylate is COC(=O)c1cn(CCN(C)C)c2cc(Cl)ccc12.
What is the InChIKey of methyl 6-chloro-1-[2-(dimethylamino)ethyl]indole-3-carboxylate?
The InChIKey is VZHLKLGJRHIDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-16(2)6-7-17-9-12(14(18)19-3)11-5-4-10(15)8-13(11)17/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of methyl 6-chloro-1-[2-(dimethylamino)ethyl]indole-3-carboxylate?
methyl 6-chloro-1-[2-(dimethylamino)ethyl]indole-3-carboxylate has a molecular weight of 280.76 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-1-[2-(dimethylamino)ethyl]indole-3-carboxylate is sourced from PubChem (CID 68504879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).