ethyl 4-chloro-1-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]indole-2-carboxylate

C20H27ClN2O5 — CID 21194467

IUPACethyl 4-chloro-1-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Cl)ccc(OCCCNC(=O)OC(C)(C)C)c2n1C
InChIInChI=1S/C20H27ClN2O5/c1-6-26-18(24)15-12-13-14(21)8-9-16(17(13)23(15)5)27-11-7-10-22-19(25)28-20(2,3)4/h8-9,12H,6-7,10-11H2,1-5H3,(H,22,25)
InChIKeyLEVAAPMYHBTNJI-UHFFFAOYSA-N
MW410.90 g/mol
LogP4.30
Rot. Bonds7

About ethyl 4-chloro-1-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]indole-2-carboxylate

ethyl 4-chloro-1-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]indole-2-carboxylate (PubChem CID 21194467) has the molecular formula C20H27ClN2O5 and a molecular weight of 410.90 g/mol. Its IUPAC name is ethyl 4-chloro-1-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]indole-2-carboxylate
PubChem CID21194467
Molecular FormulaC20H27ClN2O5
Molecular Weight410.90 g/mol
Exact Mass410.16
IUPAC Nameethyl 4-chloro-1-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Cl)ccc(OCCCNC(=O)OC(C)(C)C)c2n1C
InChIInChI=1S/C20H27ClN2O5/c1-6-26-18(24)15-12-13-14(21)8-9-16(17(13)23(15)5)27-11-7-10-22-19(25)28-20(2,3)4/h8-9,12H,6-7,10-11H2,1-5H3,(H,22,25)
InChIKeyLEVAAPMYHBTNJI-UHFFFAOYSA-N
XLogP4.30
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,4-dichloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 68642230
1-O-tert-butyl 2-O-ethyl 4-chloro-7-methylindole-1,2-dicarboxylate
CID 129244554
tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate
CID 164607116
diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate
CID 67145385
ethyl 6,7-dichloro-1-methylindole-2-carboxylate
CID 56945983
diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate
CID 67968131
tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883686
tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate
CID 130270700
ethyl 6,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate
CID 170610188
tert-butyl N-[2-(2-chloro-6-methylphenoxy)ethyl]carbamate
CID 146282130
ethyl 7-chloro-5-methyl-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate
CID 69415607
ethyl 7-bromo-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate
CID 90036901

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]indole-2-carboxylate?
The IUPAC name of ethyl 4-chloro-1-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]indole-2-carboxylate (CID 21194467) is ethyl 4-chloro-1-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]indole-2-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]indole-2-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]indole-2-carboxylate is CCOC(=O)c1cc2c(Cl)ccc(OCCCNC(=O)OC(C)(C)C)c2n1C.
What is the InChIKey of ethyl 4-chloro-1-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]indole-2-carboxylate?
The InChIKey is LEVAAPMYHBTNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O5/c1-6-26-18(24)15-12-13-14(21)8-9-16(17(13)23(15)5)27-11-7-10-22-19(25)28-20(2,3)4/h8-9,12H,6-7,10-11H2,1-5H3,(H,22,25).
What are the key properties of ethyl 4-chloro-1-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]indole-2-carboxylate?
ethyl 4-chloro-1-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]indole-2-carboxylate has a molecular weight of 410.90 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]indole-2-carboxylate is sourced from PubChem (CID 21194467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).