sodium 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoate

C36H38ClN2NaO5 — CID 46227696

IUPACsodium 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoate
SMILESCC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(C(=O)C(C)(C)C)c(CC(C)(C)C(=O)[O-])n2Cc1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C36H39ClN2O5.Na/c1-22(40)39-26(17-24-9-7-8-10-29(24)39)21-44-27-15-16-30-28(18-27)32(33(41)35(2,3)4)31(19-36(5,6)34(42)43)38(30)20-23-11-13-25(37)14-12-23;/h7-16,18,26H,17,19-21H2,1-6H3,(H,42,43);/q;+1/p-1/t26-;/m0./s1
InChIKeyQGYFMSRFVVPTOK-SNYZSRNZSA-M
MW637.15 g/mol
LogP3.25
Rot. Bonds9

About sodium 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoate

sodium 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoate (PubChem CID 46227696) has the molecular formula C36H38ClN2NaO5 and a molecular weight of 637.15 g/mol. Its IUPAC name is sodium 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namesodium 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoate
PubChem CID46227696
Molecular FormulaC36H38ClN2NaO5
Molecular Weight637.15 g/mol
Exact Mass636.24
IUPAC Namesodium 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoate
SMILESCC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(C(=O)C(C)(C)C)c(CC(C)(C)C(=O)[O-])n2Cc1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C36H39ClN2O5.Na/c1-22(40)39-26(17-24-9-7-8-10-29(24)39)21-44-27-15-16-30-28(18-27)32(33(41)35(2,3)4)31(19-36(5,6)34(42)43)38(30)20-23-11-13-25(37)14-12-23;/h7-16,18,26H,17,19-21H2,1-6H3,(H,42,43);/q;+1/p-1/t26-;/m0./s1
InChIKeyQGYFMSRFVVPTOK-SNYZSRNZSA-M
XLogP3.25
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.15
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze sodium 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoate?
The IUPAC name of sodium 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoate (CID 46227696) is sodium 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for sodium 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoate?
The canonical SMILES for sodium 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoate is CC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(C(=O)C(C)(C)C)c(CC(C)(C)C(=O)[O-])n2Cc1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoate?
The InChIKey is QGYFMSRFVVPTOK-SNYZSRNZSA-M. The full InChI is InChI=1S/C36H39ClN2O5.Na/c1-22(40)39-26(17-24-9-7-8-10-29(24)39)21-44-27-15-16-30-28(18-27)32(33(41)35(2,3)4)31(19-36(5,6)34(42)43)38(30)20-23-11-13-25(37)14-12-23;/h7-16,18,26H,17,19-21H2,1-6H3,(H,42,43);/q;+1/p-1/t26-;/m0./s1.
What are the key properties of sodium 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoate?
sodium 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoate has a molecular weight of 637.15 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 46227696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).