methanesulfonic acid;methyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate

C17H26N2O7S — CID 71452097

IUPACmethanesulfonic acid;methyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate
SMILESCCN(C)C(=O)Oc1cccc2c1C(CCC(=O)OC)CN2.CS(=O)(=O)O
InChIInChI=1S/C16H22N2O4.CH4O3S/c1-4-18(2)16(20)22-13-7-5-6-12-15(13)11(10-17-12)8-9-14(19)21-3;1-5(2,3)4/h5-7,11,17H,4,8-10H2,1-3H3;1H3,(H,2,3,4)
InChIKeySBUQASJNFMJVLU-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.10
Rot. Bonds5

About methanesulfonic acid;methyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate

methanesulfonic acid;methyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate (PubChem CID 71452097) has the molecular formula C17H26N2O7S and a molecular weight of 402.47 g/mol. Its IUPAC name is methanesulfonic acid;methyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate.

Molecular Properties

Compound Namemethanesulfonic acid;methyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate
PubChem CID71452097
Molecular FormulaC17H26N2O7S
Molecular Weight402.47 g/mol
Exact Mass402.15
IUPAC Namemethanesulfonic acid;methyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate
SMILESCCN(C)C(=O)Oc1cccc2c1C(CCC(=O)OC)CN2.CS(=O)(=O)O
InChIInChI=1S/C16H22N2O4.CH4O3S/c1-4-18(2)16(20)22-13-7-5-6-12-15(13)11(10-17-12)8-9-14(19)21-3;1-5(2,3)4/h5-7,11,17H,4,8-10H2,1-3H3;1H3,(H,2,3,4)
InChIKeySBUQASJNFMJVLU-UHFFFAOYSA-N
XLogP2.10
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;methyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate?
The IUPAC name of methanesulfonic acid;methyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate (CID 71452097) is methanesulfonic acid;methyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate.
What is the SMILES notation for methanesulfonic acid;methyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate?
The canonical SMILES for methanesulfonic acid;methyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate is CCN(C)C(=O)Oc1cccc2c1C(CCC(=O)OC)CN2.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;methyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate?
The InChIKey is SBUQASJNFMJVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4.CH4O3S/c1-4-18(2)16(20)22-13-7-5-6-12-15(13)11(10-17-12)8-9-14(19)21-3;1-5(2,3)4/h5-7,11,17H,4,8-10H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;methyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate?
methanesulfonic acid;methyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate has a molecular weight of 402.47 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;methyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate is sourced from PubChem (CID 71452097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).