methyl 2-(5-chloro-2-naphthalen-2-yl-1H-indol-3-yl)butanoate

C23H20ClNO2 — CID 174457768

IUPACmethyl 2-(5-chloro-2-naphthalen-2-yl-1H-indol-3-yl)butanoate
SMILESCCC(C(=O)OC)c1c(-c2ccc3ccccc3c2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C23H20ClNO2/c1-3-18(23(26)27-2)21-19-13-17(24)10-11-20(19)25-22(21)16-9-8-14-6-4-5-7-15(14)12-16/h4-13,18,25H,3H2,1-2H3
InChIKeyYJFWGBITBYGDBR-UHFFFAOYSA-N
MW377.87 g/mol
LogP6.31
Rot. Bonds4

About methyl 2-(5-chloro-2-naphthalen-2-yl-1H-indol-3-yl)butanoate

methyl 2-(5-chloro-2-naphthalen-2-yl-1H-indol-3-yl)butanoate (PubChem CID 174457768) has the molecular formula C23H20ClNO2 and a molecular weight of 377.87 g/mol. Its IUPAC name is methyl 2-(5-chloro-2-naphthalen-2-yl-1H-indol-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(5-chloro-2-naphthalen-2-yl-1H-indol-3-yl)butanoate
PubChem CID174457768
Molecular FormulaC23H20ClNO2
Molecular Weight377.87 g/mol
Exact Mass377.12
IUPAC Namemethyl 2-(5-chloro-2-naphthalen-2-yl-1H-indol-3-yl)butanoate
SMILESCCC(C(=O)OC)c1c(-c2ccc3ccccc3c2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C23H20ClNO2/c1-3-18(23(26)27-2)21-19-13-17(24)10-11-20(19)25-22(21)16-9-8-14-6-4-5-7-15(14)12-16/h4-13,18,25H,3H2,1-2H3
InChIKeyYJFWGBITBYGDBR-UHFFFAOYSA-N
XLogP6.31
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.87
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-chloro-2-naphthalen-2-yl-1H-indol-3-yl)butanoate?
The IUPAC name of methyl 2-(5-chloro-2-naphthalen-2-yl-1H-indol-3-yl)butanoate (CID 174457768) is methyl 2-(5-chloro-2-naphthalen-2-yl-1H-indol-3-yl)butanoate.
What is the SMILES notation for methyl 2-(5-chloro-2-naphthalen-2-yl-1H-indol-3-yl)butanoate?
The canonical SMILES for methyl 2-(5-chloro-2-naphthalen-2-yl-1H-indol-3-yl)butanoate is CCC(C(=O)OC)c1c(-c2ccc3ccccc3c2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of methyl 2-(5-chloro-2-naphthalen-2-yl-1H-indol-3-yl)butanoate?
The InChIKey is YJFWGBITBYGDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO2/c1-3-18(23(26)27-2)21-19-13-17(24)10-11-20(19)25-22(21)16-9-8-14-6-4-5-7-15(14)12-16/h4-13,18,25H,3H2,1-2H3.
What are the key properties of methyl 2-(5-chloro-2-naphthalen-2-yl-1H-indol-3-yl)butanoate?
methyl 2-(5-chloro-2-naphthalen-2-yl-1H-indol-3-yl)butanoate has a molecular weight of 377.87 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-chloro-2-naphthalen-2-yl-1H-indol-3-yl)butanoate is sourced from PubChem (CID 174457768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).