methyl 2-[3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-4-ethyl-N-propan-2-ylanilino]-6-cyano-1H-indole-3-carboxylate

C35H50N4O3Si — CID 140776501

IUPACmethyl 2-[3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-4-ethyl-N-propan-2-ylanilino]-6-cyano-1H-indole-3-carboxylate
SMILESCCc1ccc(N(c2[nH]c3cc(C#N)ccc3c2C(=O)OC)C(C)C)cc1C1CCN(CCO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C35H50N4O3Si/c1-10-26-12-13-28(22-30(26)27-15-17-38(18-16-27)19-20-42-43(8,9)35(4,5)6)39(24(2)3)33-32(34(40)41-7)29-14-11-25(23-36)21-31(29)37-33/h11-14,21-22,24,27,37H,10,15-20H2,1-9H3
InChIKeyYGPKBBQJLHBHHL-UHFFFAOYSA-N
MW602.90 g/mol
LogP8.14
Rot. Bonds10

About methyl 2-[3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-4-ethyl-N-propan-2-ylanilino]-6-cyano-1H-indole-3-carboxylate

methyl 2-[3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-4-ethyl-N-propan-2-ylanilino]-6-cyano-1H-indole-3-carboxylate (PubChem CID 140776501) has the molecular formula C35H50N4O3Si and a molecular weight of 602.90 g/mol. Its IUPAC name is methyl 2-[3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-4-ethyl-N-propan-2-ylanilino]-6-cyano-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-4-ethyl-N-propan-2-ylanilino]-6-cyano-1H-indole-3-carboxylate
PubChem CID140776501
Molecular FormulaC35H50N4O3Si
Molecular Weight602.90 g/mol
Exact Mass602.37
IUPAC Namemethyl 2-[3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-4-ethyl-N-propan-2-ylanilino]-6-cyano-1H-indole-3-carboxylate
SMILESCCc1ccc(N(c2[nH]c3cc(C#N)ccc3c2C(=O)OC)C(C)C)cc1C1CCN(CCO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C35H50N4O3Si/c1-10-26-12-13-28(22-30(26)27-15-17-38(18-16-27)19-20-42-43(8,9)35(4,5)6)39(24(2)3)33-32(34(40)41-7)29-14-11-25(23-36)21-31(29)37-33/h11-14,21-22,24,27,37H,10,15-20H2,1-9H3
InChIKeyYGPKBBQJLHBHHL-UHFFFAOYSA-N
XLogP8.14
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.90
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-4-ethyl-N-propan-2-ylanilino]-6-cyano-1H-indole-3-carboxylate?
The IUPAC name of methyl 2-[3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-4-ethyl-N-propan-2-ylanilino]-6-cyano-1H-indole-3-carboxylate (CID 140776501) is methyl 2-[3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-4-ethyl-N-propan-2-ylanilino]-6-cyano-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 2-[3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-4-ethyl-N-propan-2-ylanilino]-6-cyano-1H-indole-3-carboxylate?
The canonical SMILES for methyl 2-[3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-4-ethyl-N-propan-2-ylanilino]-6-cyano-1H-indole-3-carboxylate is CCc1ccc(N(c2[nH]c3cc(C#N)ccc3c2C(=O)OC)C(C)C)cc1C1CCN(CCO[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of methyl 2-[3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-4-ethyl-N-propan-2-ylanilino]-6-cyano-1H-indole-3-carboxylate?
The InChIKey is YGPKBBQJLHBHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N4O3Si/c1-10-26-12-13-28(22-30(26)27-15-17-38(18-16-27)19-20-42-43(8,9)35(4,5)6)39(24(2)3)33-32(34(40)41-7)29-14-11-25(23-36)21-31(29)37-33/h11-14,21-22,24,27,37H,10,15-20H2,1-9H3.
What are the key properties of methyl 2-[3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-4-ethyl-N-propan-2-ylanilino]-6-cyano-1H-indole-3-carboxylate?
methyl 2-[3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-4-ethyl-N-propan-2-ylanilino]-6-cyano-1H-indole-3-carboxylate has a molecular weight of 602.90 g/mol, XLogP of 8.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-4-ethyl-N-propan-2-ylanilino]-6-cyano-1H-indole-3-carboxylate is sourced from PubChem (CID 140776501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).