ethyl N-[(1R,3aR,4aR,6S,8aR,9S,9aS)-9-(3H-indole-2-carbonyl)-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate

C25H30N2O5 — CID 146029844

IUPACethyl N-[(1R,3aR,4aR,6S,8aR,9S,9aS)-9-(3H-indole-2-carbonyl)-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
SMILESCCOC(=O)N[C@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2C(=O)C1=Nc2ccccc2C1
InChIInChI=1S/C25H30N2O5/c1-3-31-25(30)26-16-8-9-17-15(10-16)11-18-21(13(2)32-24(18)29)22(17)23(28)20-12-14-6-4-5-7-19(14)27-20/h4-7,13,15-18,21-22H,3,8-12H2,1-2H3,(H,26,30)/t13-,15+,16+,17-,18-,21-,22+/m1/s1
InChIKeyKBJALMHMMZISBR-ZWZUDXAESA-N
MW438.52 g/mol
LogP3.61
Rot. Bonds4

About ethyl N-[(1R,3aR,4aR,6S,8aR,9S,9aS)-9-(3H-indole-2-carbonyl)-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate

ethyl N-[(1R,3aR,4aR,6S,8aR,9S,9aS)-9-(3H-indole-2-carbonyl)-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate (PubChem CID 146029844) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is ethyl N-[(1R,3aR,4aR,6S,8aR,9S,9aS)-9-(3H-indole-2-carbonyl)-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1R,3aR,4aR,6S,8aR,9S,9aS)-9-(3H-indole-2-carbonyl)-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
PubChem CID146029844
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Nameethyl N-[(1R,3aR,4aR,6S,8aR,9S,9aS)-9-(3H-indole-2-carbonyl)-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
SMILESCCOC(=O)N[C@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2C(=O)C1=Nc2ccccc2C1
InChIInChI=1S/C25H30N2O5/c1-3-31-25(30)26-16-8-9-17-15(10-16)11-18-21(13(2)32-24(18)29)22(17)23(28)20-12-14-6-4-5-7-19(14)27-20/h4-7,13,15-18,21-22H,3,8-12H2,1-2H3,(H,26,30)/t13-,15+,16+,17-,18-,21-,22+/m1/s1
InChIKeyKBJALMHMMZISBR-ZWZUDXAESA-N
XLogP3.61
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl N-[(1R,3aR,4aR,6S,8aR,9S,9aS)-9-(3H-indole-2-carbonyl)-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1R,3aR,4aR,6S,8aR,9S,9aS)-9-(3H-indole-2-carbonyl)-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate?
The IUPAC name of ethyl N-[(1R,3aR,4aR,6S,8aR,9S,9aS)-9-(3H-indole-2-carbonyl)-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate (CID 146029844) is ethyl N-[(1R,3aR,4aR,6S,8aR,9S,9aS)-9-(3H-indole-2-carbonyl)-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate.
What is the SMILES notation for ethyl N-[(1R,3aR,4aR,6S,8aR,9S,9aS)-9-(3H-indole-2-carbonyl)-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate?
The canonical SMILES for ethyl N-[(1R,3aR,4aR,6S,8aR,9S,9aS)-9-(3H-indole-2-carbonyl)-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate is CCOC(=O)N[C@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2C(=O)C1=Nc2ccccc2C1.
What is the InChIKey of ethyl N-[(1R,3aR,4aR,6S,8aR,9S,9aS)-9-(3H-indole-2-carbonyl)-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate?
The InChIKey is KBJALMHMMZISBR-ZWZUDXAESA-N. The full InChI is InChI=1S/C25H30N2O5/c1-3-31-25(30)26-16-8-9-17-15(10-16)11-18-21(13(2)32-24(18)29)22(17)23(28)20-12-14-6-4-5-7-19(14)27-20/h4-7,13,15-18,21-22H,3,8-12H2,1-2H3,(H,26,30)/t13-,15+,16+,17-,18-,21-,22+/m1/s1.
What are the key properties of ethyl N-[(1R,3aR,4aR,6S,8aR,9S,9aS)-9-(3H-indole-2-carbonyl)-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate?
ethyl N-[(1R,3aR,4aR,6S,8aR,9S,9aS)-9-(3H-indole-2-carbonyl)-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate has a molecular weight of 438.52 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1R,3aR,4aR,6S,8aR,9S,9aS)-9-(3H-indole-2-carbonyl)-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate is sourced from PubChem (CID 146029844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).