[(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] propanoate

C19H25NO3 — CID 57183492

IUPAC[(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] propanoate
SMILESCCC(=O)O[C@H]1CC=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@H]1C
InChIInChI=1S/C19H25NO3/c1-6-17(21)23-16-8-7-13-9-15-14(10-19(13,4)12(16)3)11(2)18(22)20(15)5/h7,9,12,16H,6,8,10H2,1-5H3/t12-,16-,19+/m0/s1
InChIKeyIITVAKCWXUYANJ-XGINMYPSSA-N
MW315.41 g/mol
LogP3.36
Rot. Bonds2

About [(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] propanoate

[(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] propanoate (PubChem CID 57183492) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is [(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] propanoate.

Molecular Properties

Compound Name[(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] propanoate
PubChem CID57183492
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name[(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] propanoate
SMILESCCC(=O)O[C@H]1CC=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@H]1C
InChIInChI=1S/C19H25NO3/c1-6-17(21)23-16-8-7-13-9-15-14(10-19(13,4)12(16)3)11(2)18(22)20(15)5/h7,9,12,16H,6,8,10H2,1-5H3/t12-,16-,19+/m0/s1
InChIKeyIITVAKCWXUYANJ-XGINMYPSSA-N
XLogP3.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] propanoate?
The IUPAC name of [(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] propanoate (CID 57183492) is [(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] propanoate.
What is the SMILES notation for [(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] propanoate?
The canonical SMILES for [(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] propanoate is CCC(=O)O[C@H]1CC=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@H]1C.
What is the InChIKey of [(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] propanoate?
The InChIKey is IITVAKCWXUYANJ-XGINMYPSSA-N. The full InChI is InChI=1S/C19H25NO3/c1-6-17(21)23-16-8-7-13-9-15-14(10-19(13,4)12(16)3)11(2)18(22)20(15)5/h7,9,12,16H,6,8,10H2,1-5H3/t12-,16-,19+/m0/s1.
What are the key properties of [(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] propanoate?
[(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] propanoate has a molecular weight of 315.41 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] propanoate is sourced from PubChem (CID 57183492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).