[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate

C21H24N4O4 — CID 2998963

IUPAC[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24N4O4/c26-17(11-29-19(27)18-15-3-1-2-4-16(15)24-25-18)22-20(28)23-21-8-12-5-13(9-21)7-14(6-12)10-21/h1-4,12-14H,5-11H2,(H,24,25)(H2,22,23,26,28)
InChIKeyLGVVVNMHZCIFSN-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.51
Rot. Bonds4

About [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate

[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 2998963) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID2998963
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24N4O4/c26-17(11-29-19(27)18-15-3-1-2-4-16(15)24-25-18)22-20(28)23-21-8-12-5-13(9-21)7-14(6-12)10-21/h1-4,12-14H,5-11H2,(H,24,25)(H2,22,23,26,28)
InChIKeyLGVVVNMHZCIFSN-UHFFFAOYSA-N
XLogP2.51
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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[2-oxo-2-(propylamino)ethyl] 1H-indazole-3-carboxylate
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[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
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[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1H-indazole-3-carboxylate
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[1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 16525542
[2-(3,5-dimethylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2098549
[2-(3-acetylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2099069
[2-(2-methylpropylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2117770
[2-(2-fluoroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
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[2-oxo-2-(2-phenylethylamino)ethyl] 1H-indazole-3-carboxylate
CID 2355489
(2-anilino-2-oxoethyl) 1H-indazole-3-carboxylate
CID 2358138

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate (CID 2998963) is [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate is O=C(COC(=O)c1n[nH]c2ccccc12)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is LGVVVNMHZCIFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-17(11-29-19(27)18-15-3-1-2-4-16(15)24-25-18)22-20(28)23-21-8-12-5-13(9-21)7-14(6-12)10-21/h1-4,12-14H,5-11H2,(H,24,25)(H2,22,23,26,28).
What are the key properties of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 2998963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).