methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanoate

C21H29N3O3 — CID 119026010

IUPACmethyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1nn(CC2CCCCC2)c2ccccc12)C(C)C
InChIInChI=1S/C21H29N3O3/c1-14(2)18(21(26)27-3)22-20(25)19-16-11-7-8-12-17(16)24(23-19)13-15-9-5-4-6-10-15/h7-8,11-12,14-15,18H,4-6,9-10,13H2,1-3H3,(H,22,25)/t18-/m0/s1
InChIKeyCRGGXDSTBHQLKJ-SFHVURJKSA-N
MW371.48 g/mol
LogP3.54
Rot. Bonds6

About methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanoate (PubChem CID 119026010) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanoate
PubChem CID119026010
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Namemethyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1nn(CC2CCCCC2)c2ccccc12)C(C)C
InChIInChI=1S/C21H29N3O3/c1-14(2)18(21(26)27-3)22-20(25)19-16-11-7-8-12-17(16)24(23-19)13-15-9-5-4-6-10-15/h7-8,11-12,14-15,18H,4-6,9-10,13H2,1-3H3,(H,22,25)/t18-/m0/s1
InChIKeyCRGGXDSTBHQLKJ-SFHVURJKSA-N
XLogP3.54
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanoate (CID 119026010) is methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1nn(CC2CCCCC2)c2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanoate?
The InChIKey is CRGGXDSTBHQLKJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-14(2)18(21(26)27-3)22-20(25)19-16-11-7-8-12-17(16)24(23-19)13-15-9-5-4-6-10-15/h7-8,11-12,14-15,18H,4-6,9-10,13H2,1-3H3,(H,22,25)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanoate has a molecular weight of 371.48 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 119026010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).