ethyl 4-[[(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]piperidine-1-carboxylate

C33H40N4O4 — CID 68582422

IUPACethyl 4-[[(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccc3c(c2)NC(=O)/C3=C\c2cc(C)c3c(OCCCN(C)C)ccccc2-3)CC1
InChIInChI=1S/C33H40N4O4/c1-5-40-33(39)37-16-13-24(14-17-37)34-25-11-12-27-28(32(38)35-29(27)21-25)20-23-19-22(2)31-26(23)9-6-7-10-30(31)41-18-8-15-36(3)4/h6-7,9-12,19-21,24,34H,5,8,13-18H2,1-4H3,(H,35,38)/b28-20-
InChIKeyKYKXCOZOGAKVRP-RRAHZORUSA-N
MW556.71 g/mol
LogP5.96
Rot. Bonds9

About ethyl 4-[[(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]piperidine-1-carboxylate

ethyl 4-[[(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]piperidine-1-carboxylate (PubChem CID 68582422) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is ethyl 4-[[(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]piperidine-1-carboxylate
PubChem CID68582422
Molecular FormulaC33H40N4O4
Molecular Weight556.71 g/mol
Exact Mass556.30
IUPAC Nameethyl 4-[[(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccc3c(c2)NC(=O)/C3=C\c2cc(C)c3c(OCCCN(C)C)ccccc2-3)CC1
InChIInChI=1S/C33H40N4O4/c1-5-40-33(39)37-16-13-24(14-17-37)34-25-11-12-27-28(32(38)35-29(27)21-25)20-23-19-22(2)31-26(23)9-6-7-10-30(31)41-18-8-15-36(3)4/h6-7,9-12,19-21,24,34H,5,8,13-18H2,1-4H3,(H,35,38)/b28-20-
InChIKeyKYKXCOZOGAKVRP-RRAHZORUSA-N
XLogP5.96
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[[(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 68580347
3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one
CID 68580753
(3Z)-3-[[7-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 25264341
(3Z)-5-fluoro-3-[[3-methyl-4-(2-morpholin-4-ylethoxy)azulen-1-yl]methylidene]-1H-indol-2-one
CID 52946208
ethyl 4-(3-bromoanilino)piperidine-1-carboxylate
CID 43762800
ethyl 4-(2-ethoxyanilino)piperidine-1-carboxylate
CID 43758190
ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate
CID 115909453
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]amino]piperidine-1-carboxylate
CID 113029239
ethyl 4-[[6-[(2-phenoxyacetyl)amino]-3-pyridinyl]amino]piperidine-1-carboxylate
CID 113029257
ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate
CID 109194102
tert-butyl 4-[4-chloro-2-[(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]piperidine-1-carboxylate
CID 70204549

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]piperidine-1-carboxylate (CID 68582422) is ethyl 4-[[(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ccc3c(c2)NC(=O)/C3=C\c2cc(C)c3c(OCCCN(C)C)ccccc2-3)CC1.
What is the InChIKey of ethyl 4-[[(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]piperidine-1-carboxylate?
The InChIKey is KYKXCOZOGAKVRP-RRAHZORUSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-5-40-33(39)37-16-13-24(14-17-37)34-25-11-12-27-28(32(38)35-29(27)21-25)20-23-19-22(2)31-26(23)9-6-7-10-30(31)41-18-8-15-36(3)4/h6-7,9-12,19-21,24,34H,5,8,13-18H2,1-4H3,(H,35,38)/b28-20-.
What are the key properties of ethyl 4-[[(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]piperidine-1-carboxylate has a molecular weight of 556.71 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 68582422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).