(4aR,5R,6R,7R)-7-ethylsulfanyl-1,3,4a,5-tetramethyl-6-(3-methylbutoxy)-4,5,6,7-tetrahydrobenzo[f]indol-2-one

C23H35NO2S — CID 57323399

IUPAC(4aR,5R,6R,7R)-7-ethylsulfanyl-1,3,4a,5-tetramethyl-6-(3-methylbutoxy)-4,5,6,7-tetrahydrobenzo[f]indol-2-one
SMILESCCS[C@@H]1C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@@H](C)[C@H]1OCCC(C)C
InChIInChI=1S/C23H35NO2S/c1-8-27-20-12-17-11-19-18(15(4)22(25)24(19)7)13-23(17,6)16(5)21(20)26-10-9-14(2)3/h11-12,14,16,20-21H,8-10,13H2,1-7H3/t16-,20+,21+,23+/m0/s1
InChIKeyARCZZSDGOJUPNG-JNHGLSHCSA-N
MW389.61 g/mol
LogP5.20
Rot. Bonds6

About (4aR,5R,6R,7R)-7-ethylsulfanyl-1,3,4a,5-tetramethyl-6-(3-methylbutoxy)-4,5,6,7-tetrahydrobenzo[f]indol-2-one

(4aR,5R,6R,7R)-7-ethylsulfanyl-1,3,4a,5-tetramethyl-6-(3-methylbutoxy)-4,5,6,7-tetrahydrobenzo[f]indol-2-one (PubChem CID 57323399) has the molecular formula C23H35NO2S and a molecular weight of 389.61 g/mol. Its IUPAC name is (4aR,5R,6R,7R)-7-ethylsulfanyl-1,3,4a,5-tetramethyl-6-(3-methylbutoxy)-4,5,6,7-tetrahydrobenzo[f]indol-2-one.

Molecular Properties

Compound Name(4aR,5R,6R,7R)-7-ethylsulfanyl-1,3,4a,5-tetramethyl-6-(3-methylbutoxy)-4,5,6,7-tetrahydrobenzo[f]indol-2-one
PubChem CID57323399
Molecular FormulaC23H35NO2S
Molecular Weight389.61 g/mol
Exact Mass389.24
IUPAC Name(4aR,5R,6R,7R)-7-ethylsulfanyl-1,3,4a,5-tetramethyl-6-(3-methylbutoxy)-4,5,6,7-tetrahydrobenzo[f]indol-2-one
SMILESCCS[C@@H]1C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@@H](C)[C@H]1OCCC(C)C
InChIInChI=1S/C23H35NO2S/c1-8-27-20-12-17-11-19-18(15(4)22(25)24(19)7)13-23(17,6)16(5)21(20)26-10-9-14(2)3/h11-12,14,16,20-21H,8-10,13H2,1-7H3/t16-,20+,21+,23+/m0/s1
InChIKeyARCZZSDGOJUPNG-JNHGLSHCSA-N
XLogP5.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.61
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,5R,6R,7R)-7-ethylsulfanyl-1,3,4a,5-tetramethyl-6-(3-methylbutoxy)-4,5,6,7-tetrahydrobenzo[f]indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5R,6R,7R)-7-ethylsulfanyl-1,3,4a,5-tetramethyl-6-(3-methylbutoxy)-4,5,6,7-tetrahydrobenzo[f]indol-2-one?
The IUPAC name of (4aR,5R,6R,7R)-7-ethylsulfanyl-1,3,4a,5-tetramethyl-6-(3-methylbutoxy)-4,5,6,7-tetrahydrobenzo[f]indol-2-one (CID 57323399) is (4aR,5R,6R,7R)-7-ethylsulfanyl-1,3,4a,5-tetramethyl-6-(3-methylbutoxy)-4,5,6,7-tetrahydrobenzo[f]indol-2-one.
What is the SMILES notation for (4aR,5R,6R,7R)-7-ethylsulfanyl-1,3,4a,5-tetramethyl-6-(3-methylbutoxy)-4,5,6,7-tetrahydrobenzo[f]indol-2-one?
The canonical SMILES for (4aR,5R,6R,7R)-7-ethylsulfanyl-1,3,4a,5-tetramethyl-6-(3-methylbutoxy)-4,5,6,7-tetrahydrobenzo[f]indol-2-one is CCS[C@@H]1C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@@H](C)[C@H]1OCCC(C)C.
What is the InChIKey of (4aR,5R,6R,7R)-7-ethylsulfanyl-1,3,4a,5-tetramethyl-6-(3-methylbutoxy)-4,5,6,7-tetrahydrobenzo[f]indol-2-one?
The InChIKey is ARCZZSDGOJUPNG-JNHGLSHCSA-N. The full InChI is InChI=1S/C23H35NO2S/c1-8-27-20-12-17-11-19-18(15(4)22(25)24(19)7)13-23(17,6)16(5)21(20)26-10-9-14(2)3/h11-12,14,16,20-21H,8-10,13H2,1-7H3/t16-,20+,21+,23+/m0/s1.
What are the key properties of (4aR,5R,6R,7R)-7-ethylsulfanyl-1,3,4a,5-tetramethyl-6-(3-methylbutoxy)-4,5,6,7-tetrahydrobenzo[f]indol-2-one?
(4aR,5R,6R,7R)-7-ethylsulfanyl-1,3,4a,5-tetramethyl-6-(3-methylbutoxy)-4,5,6,7-tetrahydrobenzo[f]indol-2-one has a molecular weight of 389.61 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,6R,7R)-7-ethylsulfanyl-1,3,4a,5-tetramethyl-6-(3-methylbutoxy)-4,5,6,7-tetrahydrobenzo[f]indol-2-one is sourced from PubChem (CID 57323399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).