methyl 6-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]-1H-indole-4-carboxylate

C17H19N5O3 — CID 167810448

IUPACmethyl 6-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cc(NC(=O)Nc2ccn(C(C)C)n2)cc2[nH]ccc12
InChIInChI=1S/C17H19N5O3/c1-10(2)22-7-5-15(21-22)20-17(24)19-11-8-13(16(23)25-3)12-4-6-18-14(12)9-11/h4-10,18H,1-3H3,(H2,19,20,21,24)
InChIKeyHTHKQEAHAMFISS-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.38
Rot. Bonds4

About methyl 6-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]-1H-indole-4-carboxylate

methyl 6-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]-1H-indole-4-carboxylate (PubChem CID 167810448) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is methyl 6-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]-1H-indole-4-carboxylate
PubChem CID167810448
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Namemethyl 6-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cc(NC(=O)Nc2ccn(C(C)C)n2)cc2[nH]ccc12
InChIInChI=1S/C17H19N5O3/c1-10(2)22-7-5-15(21-22)20-17(24)19-11-8-13(16(23)25-3)12-4-6-18-14(12)9-11/h4-10,18H,1-3H3,(H2,19,20,21,24)
InChIKeyHTHKQEAHAMFISS-UHFFFAOYSA-N
XLogP3.38
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]-1H-indole-4-carboxylate?
The IUPAC name of methyl 6-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]-1H-indole-4-carboxylate (CID 167810448) is methyl 6-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 6-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]-1H-indole-4-carboxylate?
The canonical SMILES for methyl 6-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]-1H-indole-4-carboxylate is COC(=O)c1cc(NC(=O)Nc2ccn(C(C)C)n2)cc2[nH]ccc12.
What is the InChIKey of methyl 6-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]-1H-indole-4-carboxylate?
The InChIKey is HTHKQEAHAMFISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-10(2)22-7-5-15(21-22)20-17(24)19-11-8-13(16(23)25-3)12-4-6-18-14(12)9-11/h4-10,18H,1-3H3,(H2,19,20,21,24).
What are the key properties of methyl 6-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]-1H-indole-4-carboxylate?
methyl 6-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]-1H-indole-4-carboxylate has a molecular weight of 341.37 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]-1H-indole-4-carboxylate is sourced from PubChem (CID 167810448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).