ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-2-yl)ethylamino]propan-2-yl]carbamate

C16H17F6N3O2 — CID 2729330

IUPACethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-2-yl)ethylamino]propan-2-yl]carbamate
SMILESCCOC(=O)NC(NCCc1cc2ccccc2[nH]1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H17F6N3O2/c1-2-27-13(26)25-14(15(17,18)19,16(20,21)22)23-8-7-11-9-10-5-3-4-6-12(10)24-11/h3-6,9,23-24H,2,7-8H2,1H3,(H,25,26)
InChIKeyCBSPQZAXDNZGOF-UHFFFAOYSA-N
MW397.32 g/mol
LogP3.87
Rot. Bonds6

About ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-2-yl)ethylamino]propan-2-yl]carbamate

ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-2-yl)ethylamino]propan-2-yl]carbamate (PubChem CID 2729330) has the molecular formula C16H17F6N3O2 and a molecular weight of 397.32 g/mol. Its IUPAC name is ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-2-yl)ethylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-2-yl)ethylamino]propan-2-yl]carbamate
PubChem CID2729330
Molecular FormulaC16H17F6N3O2
Molecular Weight397.32 g/mol
Exact Mass397.12
IUPAC Nameethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-2-yl)ethylamino]propan-2-yl]carbamate
SMILESCCOC(=O)NC(NCCc1cc2ccccc2[nH]1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H17F6N3O2/c1-2-27-13(26)25-14(15(17,18)19,16(20,21)22)23-8-7-11-9-10-5-3-4-6-12(10)24-11/h3-6,9,23-24H,2,7-8H2,1H3,(H,25,26)
InChIKeyCBSPQZAXDNZGOF-UHFFFAOYSA-N
XLogP3.87
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-2-yl)ethylamino]propan-2-yl]carbamate?
The IUPAC name of ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-2-yl)ethylamino]propan-2-yl]carbamate (CID 2729330) is ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-2-yl)ethylamino]propan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-2-yl)ethylamino]propan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-2-yl)ethylamino]propan-2-yl]carbamate is CCOC(=O)NC(NCCc1cc2ccccc2[nH]1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-2-yl)ethylamino]propan-2-yl]carbamate?
The InChIKey is CBSPQZAXDNZGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6N3O2/c1-2-27-13(26)25-14(15(17,18)19,16(20,21)22)23-8-7-11-9-10-5-3-4-6-12(10)24-11/h3-6,9,23-24H,2,7-8H2,1H3,(H,25,26).
What are the key properties of ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-2-yl)ethylamino]propan-2-yl]carbamate?
ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-2-yl)ethylamino]propan-2-yl]carbamate has a molecular weight of 397.32 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-2-yl)ethylamino]propan-2-yl]carbamate is sourced from PubChem (CID 2729330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).