methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate

C30H38ClN3O5S — CID 166786654

IUPACmethyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate
SMILESCOC(=O)Cc1nn(CC2=CC3C=C(Cl)C(OCC4CC4)=CC3N2COCCS(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C30H38ClN3O5S/c1-37-29(35)15-25-30(36)23-7-5-6-8-26(23)34(32-25)17-22-13-21-14-24(31)28(39-18-20-9-10-20)16-27(21)33(22)19-38-11-12-40(2,3)4/h5-8,13-14,16,20-21,27H,9-12,15,17-19H2,1-4H3
InChIKeyUEKOCQKXZNNZGE-UHFFFAOYSA-N
MW588.17 g/mol
LogP4.41
Rot. Bonds12

About methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate

methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate (PubChem CID 166786654) has the molecular formula C30H38ClN3O5S and a molecular weight of 588.17 g/mol. Its IUPAC name is methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate
PubChem CID166786654
Molecular FormulaC30H38ClN3O5S
Molecular Weight588.17 g/mol
Exact Mass587.22
IUPAC Namemethyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate
SMILESCOC(=O)Cc1nn(CC2=CC3C=C(Cl)C(OCC4CC4)=CC3N2COCCS(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C30H38ClN3O5S/c1-37-29(35)15-25-30(36)23-7-5-6-8-26(23)34(32-25)17-22-13-21-14-24(31)28(39-18-20-9-10-20)16-27(21)33(22)19-38-11-12-40(2,3)4/h5-8,13-14,16,20-21,27H,9-12,15,17-19H2,1-4H3
InChIKeyUEKOCQKXZNNZGE-UHFFFAOYSA-N
XLogP4.41
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.17
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate?
The IUPAC name of methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate (CID 166786654) is methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate is COC(=O)Cc1nn(CC2=CC3C=C(Cl)C(OCC4CC4)=CC3N2COCCS(C)(C)C)c2ccccc2c1=O.
What is the InChIKey of methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate?
The InChIKey is UEKOCQKXZNNZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN3O5S/c1-37-29(35)15-25-30(36)23-7-5-6-8-26(23)34(32-25)17-22-13-21-14-24(31)28(39-18-20-9-10-20)16-27(21)33(22)19-38-11-12-40(2,3)4/h5-8,13-14,16,20-21,27H,9-12,15,17-19H2,1-4H3.
What are the key properties of methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate?
methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate has a molecular weight of 588.17 g/mol, XLogP of 4.41, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate is sourced from PubChem (CID 166786654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).