ethyl 5-[1-methyl-3-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazol-5-yl]-1H-indole-2-carboxylate

C22H21N5O4 — CID 45377703

IUPACethyl 5-[1-methyl-3-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazol-5-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(=O)[nH]c4)nn3C)ccc2[nH]1
InChIInChI=1S/C22H21N5O4/c1-3-31-22(30)18-9-15-8-14(5-6-16(15)25-18)19-10-17(26-27(19)2)21(29)24-12-13-4-7-20(28)23-11-13/h4-11,25H,3,12H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyREANBRVQFZEMPZ-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.36
Rot. Bonds6

About ethyl 5-[1-methyl-3-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazol-5-yl]-1H-indole-2-carboxylate

ethyl 5-[1-methyl-3-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazol-5-yl]-1H-indole-2-carboxylate (PubChem CID 45377703) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is ethyl 5-[1-methyl-3-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazol-5-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-methyl-3-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazol-5-yl]-1H-indole-2-carboxylate
PubChem CID45377703
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Nameethyl 5-[1-methyl-3-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazol-5-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(=O)[nH]c4)nn3C)ccc2[nH]1
InChIInChI=1S/C22H21N5O4/c1-3-31-22(30)18-9-15-8-14(5-6-16(15)25-18)19-10-17(26-27(19)2)21(29)24-12-13-4-7-20(28)23-11-13/h4-11,25H,3,12H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyREANBRVQFZEMPZ-UHFFFAOYSA-N
XLogP2.36
TPSA121.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-methyl-3-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazol-5-yl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[1-methyl-3-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazol-5-yl]-1H-indole-2-carboxylate (CID 45377703) is ethyl 5-[1-methyl-3-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazol-5-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[1-methyl-3-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazol-5-yl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[1-methyl-3-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazol-5-yl]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(=O)[nH]c4)nn3C)ccc2[nH]1.
What is the InChIKey of ethyl 5-[1-methyl-3-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazol-5-yl]-1H-indole-2-carboxylate?
The InChIKey is REANBRVQFZEMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-3-31-22(30)18-9-15-8-14(5-6-16(15)25-18)19-10-17(26-27(19)2)21(29)24-12-13-4-7-20(28)23-11-13/h4-11,25H,3,12H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of ethyl 5-[1-methyl-3-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazol-5-yl]-1H-indole-2-carboxylate?
ethyl 5-[1-methyl-3-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazol-5-yl]-1H-indole-2-carboxylate has a molecular weight of 419.44 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-methyl-3-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazol-5-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 45377703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).