tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrobuta-1,3-dienyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate

C29H43N5O6Si — CID 88983474

IUPACtert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrobuta-1,3-dienyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate
SMILESCN1CCN(c2ccc3c(c2)cc(/C=C/C(=C\N(C=O)COCC[Si](C)(C)C)[N+](=O)[O-])n3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H43N5O6Si/c1-29(2,3)40-28(36)33-25(19-23-18-24(10-11-27(23)33)32-14-12-30(4)13-15-32)8-9-26(34(37)38)20-31(21-35)22-39-16-17-41(5,6)7/h8-11,18-21H,12-17,22H2,1-7H3/b9-8+,26-20+
InChIKeyKEYJSOFKHIYKEP-PILZWAKTSA-N
MW585.78 g/mol
LogP5.08
Rot. Bonds11

About tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrobuta-1,3-dienyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate

tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrobuta-1,3-dienyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate (PubChem CID 88983474) has the molecular formula C29H43N5O6Si and a molecular weight of 585.78 g/mol. Its IUPAC name is tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrobuta-1,3-dienyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrobuta-1,3-dienyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate
PubChem CID88983474
Molecular FormulaC29H43N5O6Si
Molecular Weight585.78 g/mol
Exact Mass585.30
IUPAC Nametert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrobuta-1,3-dienyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate
SMILESCN1CCN(c2ccc3c(c2)cc(/C=C/C(=C\N(C=O)COCC[Si](C)(C)C)[N+](=O)[O-])n3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H43N5O6Si/c1-29(2,3)40-28(36)33-25(19-23-18-24(10-11-27(23)33)32-14-12-30(4)13-15-32)8-9-26(34(37)38)20-31(21-35)22-39-16-17-41(5,6)7/h8-11,18-21H,12-17,22H2,1-7H3/b9-8+,26-20+
InChIKeyKEYJSOFKHIYKEP-PILZWAKTSA-N
XLogP5.08
TPSA110.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.78
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrosobuta-1,3-dienyl]indole-1-carboxylate
CID 88983522
tert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate
CID 88983464
tert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate
CID 89166961
tert-butyl 4-[9-(2-trimethylsilylethoxymethyl)pyrido[2,3-b]indol-6-yl]piperazine-1-carboxylate
CID 170545867
tert-butyl 2-[4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]prop-2-enoate
CID 175289476
1-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-2-carboxylic acid
CID 83972205
tert-butyl 4-[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperazine-1-carboxylate
CID 86727593
tert-butyl 2-(2-fluoroethoxy)-4-(4-methylpiperazin-1-yl)benzoate
CID 88919566
tert-butyl 4-(1-methylindazol-6-yl)piperazine-1-carboxylate;ethane
CID 142622902
tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate
CID 20785686
tert-butyl 5-(2-fluoroethoxy)-2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]indole-1-carboxylate
CID 146172265
CID 174537376
CID 174537376

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrobuta-1,3-dienyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrobuta-1,3-dienyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate (CID 88983474) is tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrobuta-1,3-dienyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrobuta-1,3-dienyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrobuta-1,3-dienyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate is CN1CCN(c2ccc3c(c2)cc(/C=C/C(=C\N(C=O)COCC[Si](C)(C)C)[N+](=O)[O-])n3C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrobuta-1,3-dienyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate?
The InChIKey is KEYJSOFKHIYKEP-PILZWAKTSA-N. The full InChI is InChI=1S/C29H43N5O6Si/c1-29(2,3)40-28(36)33-25(19-23-18-24(10-11-27(23)33)32-14-12-30(4)13-15-32)8-9-26(34(37)38)20-31(21-35)22-39-16-17-41(5,6)7/h8-11,18-21H,12-17,22H2,1-7H3/b9-8+,26-20+.
What are the key properties of tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrobuta-1,3-dienyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate?
tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrobuta-1,3-dienyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate has a molecular weight of 585.78 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrobuta-1,3-dienyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate is sourced from PubChem (CID 88983474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).