lithium 2-[1-(4-cyclopropylnaphthalen-1-yl)indol-2-yl]sulfanyl-2-methylpropanoate

C25H22LiNO2S — CID 175126930

IUPAClithium 2-[1-(4-cyclopropylnaphthalen-1-yl)indol-2-yl]sulfanyl-2-methylpropanoate
SMILESCC(C)(Sc1cc2ccccc2n1-c1ccc(C2CC2)c2ccccc12)C(=O)[O-].[Li+]
InChIInChI=1S/C25H23NO2S.Li/c1-25(2,24(27)28)29-23-15-17-7-3-6-10-21(17)26(23)22-14-13-18(16-11-12-16)19-8-4-5-9-20(19)22;/h3-10,13-16H,11-12H2,1-2H3,(H,27,28);/q;+1/p-1
InChIKeyMCFMQGGXPVITPC-UHFFFAOYSA-M
MW407.46 g/mol
LogP2.29
Rot. Bonds5

About lithium 2-[1-(4-cyclopropylnaphthalen-1-yl)indol-2-yl]sulfanyl-2-methylpropanoate

lithium 2-[1-(4-cyclopropylnaphthalen-1-yl)indol-2-yl]sulfanyl-2-methylpropanoate (PubChem CID 175126930) has the molecular formula C25H22LiNO2S and a molecular weight of 407.46 g/mol. Its IUPAC name is lithium 2-[1-(4-cyclopropylnaphthalen-1-yl)indol-2-yl]sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namelithium 2-[1-(4-cyclopropylnaphthalen-1-yl)indol-2-yl]sulfanyl-2-methylpropanoate
PubChem CID175126930
Molecular FormulaC25H22LiNO2S
Molecular Weight407.46 g/mol
Exact Mass407.15
IUPAC Namelithium 2-[1-(4-cyclopropylnaphthalen-1-yl)indol-2-yl]sulfanyl-2-methylpropanoate
SMILESCC(C)(Sc1cc2ccccc2n1-c1ccc(C2CC2)c2ccccc12)C(=O)[O-].[Li+]
InChIInChI=1S/C25H23NO2S.Li/c1-25(2,24(27)28)29-23-15-17-7-3-6-10-21(17)26(23)22-14-13-18(16-11-12-16)19-8-4-5-9-20(19)22;/h3-10,13-16H,11-12H2,1-2H3,(H,27,28);/q;+1/p-1
InChIKeyMCFMQGGXPVITPC-UHFFFAOYSA-M
XLogP2.29
TPSA45.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of lithium 2-[1-(4-cyclopropylnaphthalen-1-yl)indol-2-yl]sulfanyl-2-methylpropanoate?
The IUPAC name of lithium 2-[1-(4-cyclopropylnaphthalen-1-yl)indol-2-yl]sulfanyl-2-methylpropanoate (CID 175126930) is lithium 2-[1-(4-cyclopropylnaphthalen-1-yl)indol-2-yl]sulfanyl-2-methylpropanoate.
What is the SMILES notation for lithium 2-[1-(4-cyclopropylnaphthalen-1-yl)indol-2-yl]sulfanyl-2-methylpropanoate?
The canonical SMILES for lithium 2-[1-(4-cyclopropylnaphthalen-1-yl)indol-2-yl]sulfanyl-2-methylpropanoate is CC(C)(Sc1cc2ccccc2n1-c1ccc(C2CC2)c2ccccc12)C(=O)[O-].[Li+].
What is the InChIKey of lithium 2-[1-(4-cyclopropylnaphthalen-1-yl)indol-2-yl]sulfanyl-2-methylpropanoate?
The InChIKey is MCFMQGGXPVITPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H23NO2S.Li/c1-25(2,24(27)28)29-23-15-17-7-3-6-10-21(17)26(23)22-14-13-18(16-11-12-16)19-8-4-5-9-20(19)22;/h3-10,13-16H,11-12H2,1-2H3,(H,27,28);/q;+1/p-1.
What are the key properties of lithium 2-[1-(4-cyclopropylnaphthalen-1-yl)indol-2-yl]sulfanyl-2-methylpropanoate?
lithium 2-[1-(4-cyclopropylnaphthalen-1-yl)indol-2-yl]sulfanyl-2-methylpropanoate has a molecular weight of 407.46 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[1-(4-cyclopropylnaphthalen-1-yl)indol-2-yl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 175126930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).