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

C20H28N2O3 — CID 57293674

IUPAC[(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate
SMILESCCCNC(=O)O[C@H]1CC=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@H]1C
InChIInChI=1S/C20H28N2O3/c1-6-9-21-19(24)25-17-8-7-14-10-16-15(11-20(14,4)13(17)3)12(2)18(23)22(16)5/h7,10,13,17H,6,8-9,11H2,1-5H3,(H,21,24)/t13-,17-,20+/m0/s1
InChIKeyRLCBLKVEWYJSFY-QKMWGZLOSA-N
MW344.46 g/mol
LogP3.54
Rot. Bonds3

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

[(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate (PubChem CID 57293674) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 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] N-propylcarbamate.

Molecular Properties

Compound Name[(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate
PubChem CID57293674
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name[(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate
SMILESCCCNC(=O)O[C@H]1CC=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@H]1C
InChIInChI=1S/C20H28N2O3/c1-6-9-21-19(24)25-17-8-7-14-10-16-15(11-20(14,4)13(17)3)12(2)18(23)22(16)5/h7,10,13,17H,6,8-9,11H2,1-5H3,(H,21,24)/t13-,17-,20+/m0/s1
InChIKeyRLCBLKVEWYJSFY-QKMWGZLOSA-N
XLogP3.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
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] N-propylcarbamate?
The IUPAC name of [(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate (CID 57293674) is [(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate.
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] N-propylcarbamate?
The canonical SMILES for [(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate is CCCNC(=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] N-propylcarbamate?
The InChIKey is RLCBLKVEWYJSFY-QKMWGZLOSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-6-9-21-19(24)25-17-8-7-14-10-16-15(11-20(14,4)13(17)3)12(2)18(23)22(16)5/h7,10,13,17H,6,8-9,11H2,1-5H3,(H,21,24)/t13-,17-,20+/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] N-propylcarbamate?
[(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate has a molecular weight of 344.46 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 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] N-propylcarbamate is sourced from PubChem (CID 57293674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).