ethyl (1R,3S)-1,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carboxylate

C25H29NO3 — CID 59314388

IUPACethyl (1R,3S)-1,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2cccc3c2CCCC3)[C@H](C)c2ccccc2[C@@H]1C
InChIInChI=1S/C25H29NO3/c1-4-29-24(28)25(16(2)19-12-7-8-13-20(19)17(25)3)26-23(27)22-15-9-11-18-10-5-6-14-21(18)22/h7-9,11-13,15-17H,4-6,10,14H2,1-3H3,(H,26,27)/t16-,17+,25?
InChIKeyWUHNAPBLXGSPMH-BXQQJGBQSA-N
MW391.51 g/mol
LogP4.52
Rot. Bonds4

About ethyl (1R,3S)-1,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carboxylate

ethyl (1R,3S)-1,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carboxylate (PubChem CID 59314388) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is ethyl (1R,3S)-1,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S)-1,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carboxylate
PubChem CID59314388
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Nameethyl (1R,3S)-1,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2cccc3c2CCCC3)[C@H](C)c2ccccc2[C@@H]1C
InChIInChI=1S/C25H29NO3/c1-4-29-24(28)25(16(2)19-12-7-8-13-20(19)17(25)3)26-23(27)22-15-9-11-18-10-5-6-14-21(18)22/h7-9,11-13,15-17H,4-6,10,14H2,1-3H3,(H,26,27)/t16-,17+,25?
InChIKeyWUHNAPBLXGSPMH-BXQQJGBQSA-N
XLogP4.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S)-1,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl (1R,3S)-1,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carboxylate (CID 59314388) is ethyl (1R,3S)-1,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl (1R,3S)-1,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl (1R,3S)-1,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(NC(=O)c2cccc3c2CCCC3)[C@H](C)c2ccccc2[C@@H]1C.
What is the InChIKey of ethyl (1R,3S)-1,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carboxylate?
The InChIKey is WUHNAPBLXGSPMH-BXQQJGBQSA-N. The full InChI is InChI=1S/C25H29NO3/c1-4-29-24(28)25(16(2)19-12-7-8-13-20(19)17(25)3)26-23(27)22-15-9-11-18-10-5-6-14-21(18)22/h7-9,11-13,15-17H,4-6,10,14H2,1-3H3,(H,26,27)/t16-,17+,25?.
What are the key properties of ethyl (1R,3S)-1,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carboxylate?
ethyl (1R,3S)-1,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S)-1,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 59314388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).