tert-butyl 3-methyl-5-[6-(methylamino)-2-(2-methylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]indazole-1-carboxylate;formamide

C27H33N5O4 — CID 162529414

IUPACtert-butyl 3-methyl-5-[6-(methylamino)-2-(2-methylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]indazole-1-carboxylate;formamide
SMILESC=C(C)CN1Cc2c(cc(NC)cc2-c2ccc3c(c2)c(C)nn3C(=O)OC(C)(C)C)C1=O.NC=O
InChIInChI=1S/C26H30N4O3.CH3NO/c1-15(2)13-29-14-22-20(11-18(27-7)12-21(22)24(29)31)17-8-9-23-19(10-17)16(3)28-30(23)25(32)33-26(4,5)6;2-1-3/h8-12,27H,1,13-14H2,2-7H3;1H,(H2,2,3)
InChIKeyZKFCXKOWRQBZNP-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.47
Rot. Bonds4

About tert-butyl 3-methyl-5-[6-(methylamino)-2-(2-methylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]indazole-1-carboxylate;formamide

tert-butyl 3-methyl-5-[6-(methylamino)-2-(2-methylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]indazole-1-carboxylate;formamide (PubChem CID 162529414) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is tert-butyl 3-methyl-5-[6-(methylamino)-2-(2-methylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]indazole-1-carboxylate;formamide.

Molecular Properties

Compound Nametert-butyl 3-methyl-5-[6-(methylamino)-2-(2-methylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]indazole-1-carboxylate;formamide
PubChem CID162529414
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Nametert-butyl 3-methyl-5-[6-(methylamino)-2-(2-methylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]indazole-1-carboxylate;formamide
SMILESC=C(C)CN1Cc2c(cc(NC)cc2-c2ccc3c(c2)c(C)nn3C(=O)OC(C)(C)C)C1=O.NC=O
InChIInChI=1S/C26H30N4O3.CH3NO/c1-15(2)13-29-14-22-20(11-18(27-7)12-21(22)24(29)31)17-8-9-23-19(10-17)16(3)28-30(23)25(32)33-26(4,5)6;2-1-3/h8-12,27H,1,13-14H2,2-7H3;1H,(H2,2,3)
InChIKeyZKFCXKOWRQBZNP-UHFFFAOYSA-N
XLogP4.47
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-[6-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-pyridin-3-ylindazole-1-carboxylate
CID 166914164
tert-butyl 5-[2-[2-[(2,4-dimethoxyphenyl)methylcarbamoyl]prop-2-enyl]-1-oxo-3H-isoindol-4-yl]-3-phenylindazole-1-carboxylate
CID 162529390
tert-butyl 3-methyl-5-(3-oxopropoxy)indazole-1-carboxylate
CID 174934572
tert-butyl 5-(1-oxo-2-prop-2-enoyl-3H-isoindol-4-yl)-3-pyridin-3-ylindazole-1-carboxylate
CID 162528831
tert-butyl 6-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate
CID 162529314
tert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate
CID 155410624
tert-butyl 3-methyl-5-(2-trimethylsilylethynyl)indazole-1-carboxylate
CID 91263951
tert-butyl 3-methyl-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazin-3-yl]indazole-1-carboxylate
CID 68648101
tert-butyl 5-[6-amino-2-chloro-5-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-methylindazole-1-carboxylate
CID 87615827
tert-butyl 3-(methylamino)indazole-1-carboxylate
CID 175803932
tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate
CID 67059747
N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]-4-methoxybenzamide
CID 162528955

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-5-[6-(methylamino)-2-(2-methylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]indazole-1-carboxylate;formamide?
The IUPAC name of tert-butyl 3-methyl-5-[6-(methylamino)-2-(2-methylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]indazole-1-carboxylate;formamide (CID 162529414) is tert-butyl 3-methyl-5-[6-(methylamino)-2-(2-methylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]indazole-1-carboxylate;formamide.
What is the SMILES notation for tert-butyl 3-methyl-5-[6-(methylamino)-2-(2-methylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]indazole-1-carboxylate;formamide?
The canonical SMILES for tert-butyl 3-methyl-5-[6-(methylamino)-2-(2-methylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]indazole-1-carboxylate;formamide is C=C(C)CN1Cc2c(cc(NC)cc2-c2ccc3c(c2)c(C)nn3C(=O)OC(C)(C)C)C1=O.NC=O.
What is the InChIKey of tert-butyl 3-methyl-5-[6-(methylamino)-2-(2-methylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]indazole-1-carboxylate;formamide?
The InChIKey is ZKFCXKOWRQBZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3.CH3NO/c1-15(2)13-29-14-22-20(11-18(27-7)12-21(22)24(29)31)17-8-9-23-19(10-17)16(3)28-30(23)25(32)33-26(4,5)6;2-1-3/h8-12,27H,1,13-14H2,2-7H3;1H,(H2,2,3).
What are the key properties of tert-butyl 3-methyl-5-[6-(methylamino)-2-(2-methylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]indazole-1-carboxylate;formamide?
tert-butyl 3-methyl-5-[6-(methylamino)-2-(2-methylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]indazole-1-carboxylate;formamide has a molecular weight of 491.59 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-5-[6-(methylamino)-2-(2-methylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]indazole-1-carboxylate;formamide is sourced from PubChem (CID 162529414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).