methyl (2S)-2-[[1-(3-isocyano-1-propan-2-ylindol-5-yl)pyrazole-4-carbonyl]amino]-3-methylbutanoate

C22H25N5O3 — CID 177269309

IUPACmethyl (2S)-2-[[1-(3-isocyano-1-propan-2-ylindol-5-yl)pyrazole-4-carbonyl]amino]-3-methylbutanoate
SMILES[C-]#[N+]c1cn(C(C)C)c2ccc(-n3cc(C(=O)N[C@H](C(=O)OC)C(C)C)cn3)cc12
InChIInChI=1S/C22H25N5O3/c1-13(2)20(22(29)30-6)25-21(28)15-10-24-27(11-15)16-7-8-19-17(9-16)18(23-5)12-26(19)14(3)4/h7-14,20H,1-4,6H3,(H,25,28)/t20-/m0/s1
InChIKeyKYRAMAQLLIWVMP-FQEVSTJZSA-N
MW407.47 g/mol
LogP3.89
Rot. Bonds6

About methyl (2S)-2-[[1-(3-isocyano-1-propan-2-ylindol-5-yl)pyrazole-4-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[1-(3-isocyano-1-propan-2-ylindol-5-yl)pyrazole-4-carbonyl]amino]-3-methylbutanoate (PubChem CID 177269309) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl (2S)-2-[[1-(3-isocyano-1-propan-2-ylindol-5-yl)pyrazole-4-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-(3-isocyano-1-propan-2-ylindol-5-yl)pyrazole-4-carbonyl]amino]-3-methylbutanoate
PubChem CID177269309
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Namemethyl (2S)-2-[[1-(3-isocyano-1-propan-2-ylindol-5-yl)pyrazole-4-carbonyl]amino]-3-methylbutanoate
SMILES[C-]#[N+]c1cn(C(C)C)c2ccc(-n3cc(C(=O)N[C@H](C(=O)OC)C(C)C)cn3)cc12
InChIInChI=1S/C22H25N5O3/c1-13(2)20(22(29)30-6)25-21(28)15-10-24-27(11-15)16-7-8-19-17(9-16)18(23-5)12-26(19)14(3)4/h7-14,20H,1-4,6H3,(H,25,28)/t20-/m0/s1
InChIKeyKYRAMAQLLIWVMP-FQEVSTJZSA-N
XLogP3.89
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-(3-isocyano-1-propan-2-ylindol-5-yl)pyrazole-4-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[1-(3-isocyano-1-propan-2-ylindol-5-yl)pyrazole-4-carbonyl]amino]-3-methylbutanoate (CID 177269309) is methyl (2S)-2-[[1-(3-isocyano-1-propan-2-ylindol-5-yl)pyrazole-4-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[1-(3-isocyano-1-propan-2-ylindol-5-yl)pyrazole-4-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[1-(3-isocyano-1-propan-2-ylindol-5-yl)pyrazole-4-carbonyl]amino]-3-methylbutanoate is [C-]#[N+]c1cn(C(C)C)c2ccc(-n3cc(C(=O)N[C@H](C(=O)OC)C(C)C)cn3)cc12.
What is the InChIKey of methyl (2S)-2-[[1-(3-isocyano-1-propan-2-ylindol-5-yl)pyrazole-4-carbonyl]amino]-3-methylbutanoate?
The InChIKey is KYRAMAQLLIWVMP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-13(2)20(22(29)30-6)25-21(28)15-10-24-27(11-15)16-7-8-19-17(9-16)18(23-5)12-26(19)14(3)4/h7-14,20H,1-4,6H3,(H,25,28)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-(3-isocyano-1-propan-2-ylindol-5-yl)pyrazole-4-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[1-(3-isocyano-1-propan-2-ylindol-5-yl)pyrazole-4-carbonyl]amino]-3-methylbutanoate has a molecular weight of 407.47 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-(3-isocyano-1-propan-2-ylindol-5-yl)pyrazole-4-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 177269309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).