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

C21H30N2O4 — CID 45356242

IUPAC[(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate
SMILESCCCNC(=O)O[C@H]1[C@H](OC)C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@H]1C
InChIInChI=1S/C21H30N2O4/c1-7-8-22-20(25)27-18-13(3)21(4)11-15-12(2)19(24)23(5)16(15)9-14(21)10-17(18)26-6/h9-10,13,17-18H,7-8,11H2,1-6H3,(H,22,25)/t13-,17+,18+,21+/m0/s1
InChIKeyHHRZNPFAGIHNGP-ZEZXVUOJSA-N
MW374.48 g/mol
LogP3.16
Rot. Bonds4

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

[(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate (PubChem CID 45356242) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate.

Molecular Properties

Compound Name[(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate
PubChem CID45356242
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name[(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate
SMILESCCCNC(=O)O[C@H]1[C@H](OC)C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@H]1C
InChIInChI=1S/C21H30N2O4/c1-7-8-22-20(25)27-18-13(3)21(4)11-15-12(2)19(24)23(5)16(15)9-14(21)10-17(18)26-6/h9-10,13,17-18H,7-8,11H2,1-6H3,(H,22,25)/t13-,17+,18+,21+/m0/s1
InChIKeyHHRZNPFAGIHNGP-ZEZXVUOJSA-N
XLogP3.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate?
The IUPAC name of [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate (CID 45356242) is [(4aR,5R,6R,7R)-7-methoxy-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,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate?
The canonical SMILES for [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate is CCCNC(=O)O[C@H]1[C@H](OC)C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@H]1C.
What is the InChIKey of [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate?
The InChIKey is HHRZNPFAGIHNGP-ZEZXVUOJSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-7-8-22-20(25)27-18-13(3)21(4)11-15-12(2)19(24)23(5)16(15)9-14(21)10-17(18)26-6/h9-10,13,17-18H,7-8,11H2,1-6H3,(H,22,25)/t13-,17+,18+,21+/m0/s1.
What are the key properties of [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate?
[(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate has a molecular weight of 374.48 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate is sourced from PubChem (CID 45356242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).