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

C21H30N2O4 — CID 57111017

IUPAC[(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-2-oxo-7-propan-2-yloxy-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-methylcarbamate
SMILESCNC(=O)O[C@H]1[C@H](OC(C)C)C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@H]1C
InChIInChI=1S/C21H30N2O4/c1-11(2)26-17-9-14-8-16-15(12(3)19(24)23(16)7)10-21(14,5)13(4)18(17)27-20(25)22-6/h8-9,11,13,17-18H,10H2,1-7H3,(H,22,25)/t13-,17+,18+,21+/m0/s1
InChIKeyYLHGZXZYRGREBF-ZEZXVUOJSA-N
MW374.48 g/mol
LogP3.16
Rot. Bonds3

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

[(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-2-oxo-7-propan-2-yloxy-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-methylcarbamate (PubChem CID 57111017) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-2-oxo-7-propan-2-yloxy-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-2-oxo-7-propan-2-yloxy-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-methylcarbamate
PubChem CID57111017
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name[(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-2-oxo-7-propan-2-yloxy-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-methylcarbamate
SMILESCNC(=O)O[C@H]1[C@H](OC(C)C)C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@H]1C
InChIInChI=1S/C21H30N2O4/c1-11(2)26-17-9-14-8-16-15(12(3)19(24)23(16)7)10-21(14,5)13(4)18(17)27-20(25)22-6/h8-9,11,13,17-18H,10H2,1-7H3,(H,22,25)/t13-,17+,18+,21+/m0/s1
InChIKeyYLHGZXZYRGREBF-ZEZXVUOJSA-N
XLogP3.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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)-1,3,4a,5-tetramethyl-2-oxo-7-propan-2-yloxy-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-2-oxo-7-propan-2-yloxy-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-methylcarbamate?
The IUPAC name of [(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-2-oxo-7-propan-2-yloxy-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-methylcarbamate (CID 57111017) is [(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-2-oxo-7-propan-2-yloxy-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-methylcarbamate.
What is the SMILES notation for [(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-2-oxo-7-propan-2-yloxy-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-methylcarbamate?
The canonical SMILES for [(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-2-oxo-7-propan-2-yloxy-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-methylcarbamate is CNC(=O)O[C@H]1[C@H](OC(C)C)C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@H]1C.
What is the InChIKey of [(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-2-oxo-7-propan-2-yloxy-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-methylcarbamate?
The InChIKey is YLHGZXZYRGREBF-ZEZXVUOJSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-11(2)26-17-9-14-8-16-15(12(3)19(24)23(16)7)10-21(14,5)13(4)18(17)27-20(25)22-6/h8-9,11,13,17-18H,10H2,1-7H3,(H,22,25)/t13-,17+,18+,21+/m0/s1.
What are the key properties of [(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-2-oxo-7-propan-2-yloxy-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-methylcarbamate?
[(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-2-oxo-7-propan-2-yloxy-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-methylcarbamate has a molecular weight of 374.48 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-2-oxo-7-propan-2-yloxy-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-methylcarbamate is sourced from PubChem (CID 57111017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).