ethyl 3-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]propanoate

C30H30N6O3 — CID 58980064

IUPACethyl 3-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]propanoate
SMILESCCOC(=O)CCc1cc2c(-c3cn(CC)nc3-c3ccc(NC(=O)Nc4ccccc4)cc3)ccnc2[nH]1
InChIInChI=1S/C30H30N6O3/c1-3-36-19-26(24-16-17-31-29-25(24)18-23(32-29)14-15-27(37)39-4-2)28(35-36)20-10-12-22(13-11-20)34-30(38)33-21-8-6-5-7-9-21/h5-13,16-19H,3-4,14-15H2,1-2H3,(H,31,32)(H2,33,34,38)
InChIKeyJEXXEUJEUOXOEC-UHFFFAOYSA-N
MW522.61 g/mol
LogP6.25
Rot. Bonds9

About ethyl 3-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]propanoate

ethyl 3-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]propanoate (PubChem CID 58980064) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is ethyl 3-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]propanoate
PubChem CID58980064
Molecular FormulaC30H30N6O3
Molecular Weight522.61 g/mol
Exact Mass522.24
IUPAC Nameethyl 3-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]propanoate
SMILESCCOC(=O)CCc1cc2c(-c3cn(CC)nc3-c3ccc(NC(=O)Nc4ccccc4)cc3)ccnc2[nH]1
InChIInChI=1S/C30H30N6O3/c1-3-36-19-26(24-16-17-31-29-25(24)18-23(32-29)14-15-27(37)39-4-2)28(35-36)20-10-12-22(13-11-20)34-30(38)33-21-8-6-5-7-9-21/h5-13,16-19H,3-4,14-15H2,1-2H3,(H,31,32)(H2,33,34,38)
InChIKeyJEXXEUJEUOXOEC-UHFFFAOYSA-N
XLogP6.25
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]propanoate?
The IUPAC name of ethyl 3-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]propanoate (CID 58980064) is ethyl 3-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]propanoate is CCOC(=O)CCc1cc2c(-c3cn(CC)nc3-c3ccc(NC(=O)Nc4ccccc4)cc3)ccnc2[nH]1.
What is the InChIKey of ethyl 3-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]propanoate?
The InChIKey is JEXXEUJEUOXOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3/c1-3-36-19-26(24-16-17-31-29-25(24)18-23(32-29)14-15-27(37)39-4-2)28(35-36)20-10-12-22(13-11-20)34-30(38)33-21-8-6-5-7-9-21/h5-13,16-19H,3-4,14-15H2,1-2H3,(H,31,32)(H2,33,34,38).
What are the key properties of ethyl 3-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]propanoate?
ethyl 3-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]propanoate has a molecular weight of 522.61 g/mol, XLogP of 6.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]propanoate is sourced from PubChem (CID 58980064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).