tert-butyl N-[1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1,3-dioxobutan-2-yl]carbamate

C23H26N4O4 — CID 164980151

IUPACtert-butyl N-[1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1,3-dioxobutan-2-yl]carbamate
SMILESCC(=O)C(NC(=O)OC(C)(C)C)C(=O)Nc1ccc2cnn(-c3cccc(C)c3)c2c1
InChIInChI=1S/C23H26N4O4/c1-14-7-6-8-18(11-14)27-19-12-17(10-9-16(19)13-24-27)25-21(29)20(15(2)28)26-22(30)31-23(3,4)5/h6-13,20H,1-5H3,(H,25,29)(H,26,30)
InChIKeyWBTVPAFACAJGSW-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.75
Rot. Bonds5

About tert-butyl N-[1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1,3-dioxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1,3-dioxobutan-2-yl]carbamate (PubChem CID 164980151) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1,3-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1,3-dioxobutan-2-yl]carbamate
PubChem CID164980151
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Nametert-butyl N-[1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1,3-dioxobutan-2-yl]carbamate
SMILESCC(=O)C(NC(=O)OC(C)(C)C)C(=O)Nc1ccc2cnn(-c3cccc(C)c3)c2c1
InChIInChI=1S/C23H26N4O4/c1-14-7-6-8-18(11-14)27-19-12-17(10-9-16(19)13-24-27)25-21(29)20(15(2)28)26-22(30)31-23(3,4)5/h6-13,20H,1-5H3,(H,25,29)(H,26,30)
InChIKeyWBTVPAFACAJGSW-UHFFFAOYSA-N
XLogP3.75
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S,3S)-3-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl]carbamate
CID 155713777
(2S)-2,3-diamino-N-[1-(3-methylphenyl)indazol-6-yl]propanamide;dihydrochloride
CID 164800166
(2S,3S)-2-amino-3-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride
CID 164969015
2,4-diamino-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;dihydrochloride
CID 155214434
[(2S)-4-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl] carbamate
CID 175194363
(3S)-3-amino-4-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride
CID 165104205
[(2S)-2-amino-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] 3-(4-ethylpiperazin-1-yl)propanoate;methane;sulfane
CID 164994124
[(2S)-2-(ethoxycarbonylamino)-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] (E)-2-[(Z)-2-cyclobutylethenyl]but-2-enoate
CID 167122488
(2S)-N-[4-fluoro-1-(3-methylphenyl)indazol-6-yl]-3-hydroxy-2-methylpropanamide
CID 165070582
tert-butyl N-[1-[[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011716
tert-butyl N-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]carbamate
CID 101043408
5-methyl-1-(3-methylphenyl)-N-pyridin-4-ylpyrazole-4-carboxamide
CID 25343532

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1,3-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1,3-dioxobutan-2-yl]carbamate (CID 164980151) is tert-butyl N-[1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1,3-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1,3-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1,3-dioxobutan-2-yl]carbamate is CC(=O)C(NC(=O)OC(C)(C)C)C(=O)Nc1ccc2cnn(-c3cccc(C)c3)c2c1.
What is the InChIKey of tert-butyl N-[1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1,3-dioxobutan-2-yl]carbamate?
The InChIKey is WBTVPAFACAJGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-14-7-6-8-18(11-14)27-19-12-17(10-9-16(19)13-24-27)25-21(29)20(15(2)28)26-22(30)31-23(3,4)5/h6-13,20H,1-5H3,(H,25,29)(H,26,30).
What are the key properties of tert-butyl N-[1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1,3-dioxobutan-2-yl]carbamate?
tert-butyl N-[1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1,3-dioxobutan-2-yl]carbamate has a molecular weight of 422.49 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1,3-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 164980151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).