ethyl N-[(1S,2S,3R,4R)-3-(1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]carbamate

C18H22N2O2 — CID 15656668

IUPACethyl N-[(1S,2S,3R,4R)-3-(1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCCOC(=O)N[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C18H22N2O2/c1-2-22-18(21)20-17-12-8-7-11(9-12)16(17)14-10-19-15-6-4-3-5-13(14)15/h3-6,10-12,16-17,19H,2,7-9H2,1H3,(H,20,21)/t11-,12+,16-,17+/m1/s1
InChIKeyVDDHHFWTKURUDL-AWBCAMRRSA-N
MW298.39 g/mol
LogP3.80
Rot. Bonds3

About ethyl N-[(1S,2S,3R,4R)-3-(1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]carbamate

ethyl N-[(1S,2S,3R,4R)-3-(1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]carbamate (PubChem CID 15656668) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is ethyl N-[(1S,2S,3R,4R)-3-(1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1S,2S,3R,4R)-3-(1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]carbamate
PubChem CID15656668
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Nameethyl N-[(1S,2S,3R,4R)-3-(1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCCOC(=O)N[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C18H22N2O2/c1-2-22-18(21)20-17-12-8-7-11(9-12)16(17)14-10-19-15-6-4-3-5-13(14)15/h3-6,10-12,16-17,19H,2,7-9H2,1H3,(H,20,21)/t11-,12+,16-,17+/m1/s1
InChIKeyVDDHHFWTKURUDL-AWBCAMRRSA-N
XLogP3.80
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze ethyl N-[(1S,2S,3R,4R)-3-(1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1S,2S,3R,4R)-3-(1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]carbamate?
The IUPAC name of ethyl N-[(1S,2S,3R,4R)-3-(1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]carbamate (CID 15656668) is ethyl N-[(1S,2S,3R,4R)-3-(1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]carbamate.
What is the SMILES notation for ethyl N-[(1S,2S,3R,4R)-3-(1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]carbamate?
The canonical SMILES for ethyl N-[(1S,2S,3R,4R)-3-(1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]carbamate is CCOC(=O)N[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1c[nH]c2ccccc12.
What is the InChIKey of ethyl N-[(1S,2S,3R,4R)-3-(1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]carbamate?
The InChIKey is VDDHHFWTKURUDL-AWBCAMRRSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-2-22-18(21)20-17-12-8-7-11(9-12)16(17)14-10-19-15-6-4-3-5-13(14)15/h3-6,10-12,16-17,19H,2,7-9H2,1H3,(H,20,21)/t11-,12+,16-,17+/m1/s1.
What are the key properties of ethyl N-[(1S,2S,3R,4R)-3-(1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]carbamate?
ethyl N-[(1S,2S,3R,4R)-3-(1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]carbamate has a molecular weight of 298.39 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1S,2S,3R,4R)-3-(1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]carbamate is sourced from PubChem (CID 15656668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).