ethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylmethoxy-1H-indole-2-carboxylate

C26H32N2O5 — CID 58172045

IUPACethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylmethoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OCc3ccccc3)cc2c1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C26H32N2O5/c1-5-31-24(29)23-20(12-9-15-27-25(30)33-26(2,3)4)21-16-19(13-14-22(21)28-23)32-17-18-10-7-6-8-11-18/h6-8,10-11,13-14,16,28H,5,9,12,15,17H2,1-4H3,(H,27,30)
InChIKeyPEHJTXNHOVCXIN-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.38
Rot. Bonds9

About ethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylmethoxy-1H-indole-2-carboxylate

ethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylmethoxy-1H-indole-2-carboxylate (PubChem CID 58172045) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is ethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylmethoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylmethoxy-1H-indole-2-carboxylate
PubChem CID58172045
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Nameethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylmethoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OCc3ccccc3)cc2c1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C26H32N2O5/c1-5-31-24(29)23-20(12-9-15-27-25(30)33-26(2,3)4)21-16-19(13-14-22(21)28-23)32-17-18-10-7-6-8-11-18/h6-8,10-11,13-14,16,28H,5,9,12,15,17H2,1-4H3,(H,27,30)
InChIKeyPEHJTXNHOVCXIN-UHFFFAOYSA-N
XLogP5.38
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(carbamoylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate
CID 66999381
tert-butyl N-[3-[2-[2-[3-[[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxy-1H-indole-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate
CID 54305903
ethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate
CID 25147379
tert-butyl 3-acetyl-5-phenylmethoxy-1H-indole-2-carboxylate
CID 18677983
tert-butyl N-[2-(6-phenylmethoxy-1H-indol-3-yl)ethyl]carbamate
CID 21071678
tert-butyl N-[2-[2-(ethylcarbamoyl)-5-methoxy-1H-indol-3-yl]ethyl]carbamate
CID 118248881
ethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate
CID 94949097
1-(3-methyl-5-phenylmethoxy-1H-indol-2-yl)propan-1-one
CID 143156217
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
2-trimethylsilylethyl N-[2-[2-(hydroxymethyl)-5-phenylmethoxy-1H-indol-3-yl]ethyl]carbamate
CID 140751815
tert-butyl N-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]carbamate
CID 90776934
tert-butyl N-[2-(4-phenylmethoxyanilino)ethyl]carbamate
CID 54527689

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylmethoxy-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylmethoxy-1H-indole-2-carboxylate (CID 58172045) is ethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylmethoxy-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylmethoxy-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylmethoxy-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OCc3ccccc3)cc2c1CCCNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylmethoxy-1H-indole-2-carboxylate?
The InChIKey is PEHJTXNHOVCXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-5-31-24(29)23-20(12-9-15-27-25(30)33-26(2,3)4)21-16-19(13-14-22(21)28-23)32-17-18-10-7-6-8-11-18/h6-8,10-11,13-14,16,28H,5,9,12,15,17H2,1-4H3,(H,27,30).
What are the key properties of ethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylmethoxy-1H-indole-2-carboxylate?
ethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylmethoxy-1H-indole-2-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylmethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 58172045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).