ethyl 1-[3-[(5,7-dimethoxy-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate

C23H22N4O5 — CID 47056652

IUPACethyl 1-[3-[(5,7-dimethoxy-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)c3cc4cc(OC)cc(OC)c4[nH]3)c2)n1
InChIInChI=1S/C23H22N4O5/c1-4-32-23(29)18-8-9-27(26-18)16-7-5-6-15(12-16)24-22(28)19-11-14-10-17(30-2)13-20(31-3)21(14)25-19/h5-13,25H,4H2,1-3H3,(H,24,28)
InChIKeyOSPDAXQOXHIYCR-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.80
Rot. Bonds7

About ethyl 1-[3-[(5,7-dimethoxy-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate

ethyl 1-[3-[(5,7-dimethoxy-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate (PubChem CID 47056652) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is ethyl 1-[3-[(5,7-dimethoxy-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(5,7-dimethoxy-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate
PubChem CID47056652
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Nameethyl 1-[3-[(5,7-dimethoxy-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)c3cc4cc(OC)cc(OC)c4[nH]3)c2)n1
InChIInChI=1S/C23H22N4O5/c1-4-32-23(29)18-8-9-27(26-18)16-7-5-6-15(12-16)24-22(28)19-11-14-10-17(30-2)13-20(31-3)21(14)25-19/h5-13,25H,4H2,1-3H3,(H,24,28)
InChIKeyOSPDAXQOXHIYCR-UHFFFAOYSA-N
XLogP3.80
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(5,7-dimethoxy-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[(5,7-dimethoxy-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate (CID 47056652) is ethyl 1-[3-[(5,7-dimethoxy-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(5,7-dimethoxy-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[(5,7-dimethoxy-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2cccc(NC(=O)c3cc4cc(OC)cc(OC)c4[nH]3)c2)n1.
What is the InChIKey of ethyl 1-[3-[(5,7-dimethoxy-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is OSPDAXQOXHIYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-4-32-23(29)18-8-9-27(26-18)16-7-5-6-15(12-16)24-22(28)19-11-14-10-17(30-2)13-20(31-3)21(14)25-19/h5-13,25H,4H2,1-3H3,(H,24,28).
What are the key properties of ethyl 1-[3-[(5,7-dimethoxy-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-[3-[(5,7-dimethoxy-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 434.45 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(5,7-dimethoxy-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 47056652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).