ethyl 5-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylate

C26H26N4O5 — CID 45377282

IUPACethyl 5-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(CC(=O)OC)cc4)nn3C)ccc2[nH]1
InChIInChI=1S/C26H26N4O5/c1-4-35-26(33)22-13-19-12-18(9-10-20(19)28-22)23-14-21(29-30(23)2)25(32)27-15-17-7-5-16(6-8-17)11-24(31)34-3/h5-10,12-14,28H,4,11,15H2,1-3H3,(H,27,32)
InChIKeyHEKKTBLJJPWUTF-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.39
Rot. Bonds8

About ethyl 5-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylate

ethyl 5-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylate (PubChem CID 45377282) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is ethyl 5-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylate
PubChem CID45377282
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Nameethyl 5-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(CC(=O)OC)cc4)nn3C)ccc2[nH]1
InChIInChI=1S/C26H26N4O5/c1-4-35-26(33)22-13-19-12-18(9-10-20(19)28-22)23-14-21(29-30(23)2)25(32)27-15-17-7-5-16(6-8-17)11-24(31)34-3/h5-10,12-14,28H,4,11,15H2,1-3H3,(H,27,32)
InChIKeyHEKKTBLJJPWUTF-UHFFFAOYSA-N
XLogP3.39
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylate (CID 45377282) is ethyl 5-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(CC(=O)OC)cc4)nn3C)ccc2[nH]1.
What is the InChIKey of ethyl 5-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylate?
The InChIKey is HEKKTBLJJPWUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-4-35-26(33)22-13-19-12-18(9-10-20(19)28-22)23-14-21(29-30(23)2)25(32)27-15-17-7-5-16(6-8-17)11-24(31)34-3/h5-10,12-14,28H,4,11,15H2,1-3H3,(H,27,32).
What are the key properties of ethyl 5-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylate?
ethyl 5-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylate has a molecular weight of 474.52 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 45377282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).