2-ethylthiophene;2,2,2-trichloroethyl 5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate

C22H22Cl3NO3S — CID 91139428

IUPAC2-ethylthiophene;2,2,2-trichloroethyl 5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCCc1cccs1.COc1cc2c(c3ccccc13)CCN2C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H14Cl3NO3.C6H8S/c1-22-14-8-13-11(10-4-2-3-5-12(10)14)6-7-20(13)15(21)23-9-16(17,18)19;1-2-6-4-3-5-7-6/h2-5,8H,6-7,9H2,1H3;3-5H,2H2,1H3
InChIKeyVVHDKMSIODUXAK-UHFFFAOYSA-N
MW486.85 g/mol
LogP7.03
Rot. Bonds3

About 2-ethylthiophene;2,2,2-trichloroethyl 5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate

2-ethylthiophene;2,2,2-trichloroethyl 5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate (PubChem CID 91139428) has the molecular formula C22H22Cl3NO3S and a molecular weight of 486.85 g/mol. Its IUPAC name is 2-ethylthiophene;2,2,2-trichloroethyl 5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate.

Molecular Properties

Compound Name2-ethylthiophene;2,2,2-trichloroethyl 5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
PubChem CID91139428
Molecular FormulaC22H22Cl3NO3S
Molecular Weight486.85 g/mol
Exact Mass485.04
IUPAC Name2-ethylthiophene;2,2,2-trichloroethyl 5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCCc1cccs1.COc1cc2c(c3ccccc13)CCN2C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H14Cl3NO3.C6H8S/c1-22-14-8-13-11(10-4-2-3-5-12(10)14)6-7-20(13)15(21)23-9-16(17,18)19;1-2-6-4-3-5-7-6/h2-5,8H,6-7,9H2,1H3;3-5H,2H2,1H3
InChIKeyVVHDKMSIODUXAK-UHFFFAOYSA-N
XLogP7.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.85
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylthiophene;2,2,2-trichloroethyl 5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate?
The IUPAC name of 2-ethylthiophene;2,2,2-trichloroethyl 5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate (CID 91139428) is 2-ethylthiophene;2,2,2-trichloroethyl 5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate.
What is the SMILES notation for 2-ethylthiophene;2,2,2-trichloroethyl 5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate?
The canonical SMILES for 2-ethylthiophene;2,2,2-trichloroethyl 5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate is CCc1cccs1.COc1cc2c(c3ccccc13)CCN2C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2-ethylthiophene;2,2,2-trichloroethyl 5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate?
The InChIKey is VVHDKMSIODUXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3NO3.C6H8S/c1-22-14-8-13-11(10-4-2-3-5-12(10)14)6-7-20(13)15(21)23-9-16(17,18)19;1-2-6-4-3-5-7-6/h2-5,8H,6-7,9H2,1H3;3-5H,2H2,1H3.
What are the key properties of 2-ethylthiophene;2,2,2-trichloroethyl 5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate?
2-ethylthiophene;2,2,2-trichloroethyl 5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate has a molecular weight of 486.85 g/mol, XLogP of 7.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylthiophene;2,2,2-trichloroethyl 5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate is sourced from PubChem (CID 91139428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).