benzyl N-[3-(prop-2-enoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbamate

C24H20N4O3 — CID 121429833

IUPACbenzyl N-[3-(prop-2-enoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbamate
SMILESC=CC(=O)Nc1cccc(N(C(=O)OCc2ccccc2)c2ccnc3[nH]ccc23)c1
InChIInChI=1S/C24H20N4O3/c1-2-22(29)27-18-9-6-10-19(15-18)28(21-12-14-26-23-20(21)11-13-25-23)24(30)31-16-17-7-4-3-5-8-17/h2-15H,1,16H2,(H,25,26)(H,27,29)
InChIKeyVXBXZLQIRDHLST-UHFFFAOYSA-N
MW412.45 g/mol
LogP5.16
Rot. Bonds6

About benzyl N-[3-(prop-2-enoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbamate

benzyl N-[3-(prop-2-enoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbamate (PubChem CID 121429833) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is benzyl N-[3-(prop-2-enoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(prop-2-enoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbamate
PubChem CID121429833
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Namebenzyl N-[3-(prop-2-enoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbamate
SMILESC=CC(=O)Nc1cccc(N(C(=O)OCc2ccccc2)c2ccnc3[nH]ccc23)c1
InChIInChI=1S/C24H20N4O3/c1-2-22(29)27-18-9-6-10-19(15-18)28(21-12-14-26-23-20(21)11-13-25-23)24(30)31-16-17-7-4-3-5-8-17/h2-15H,1,16H2,(H,25,26)(H,27,29)
InChIKeyVXBXZLQIRDHLST-UHFFFAOYSA-N
XLogP5.16
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(prop-2-enoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbamate?
The IUPAC name of benzyl N-[3-(prop-2-enoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbamate (CID 121429833) is benzyl N-[3-(prop-2-enoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbamate.
What is the SMILES notation for benzyl N-[3-(prop-2-enoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbamate?
The canonical SMILES for benzyl N-[3-(prop-2-enoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbamate is C=CC(=O)Nc1cccc(N(C(=O)OCc2ccccc2)c2ccnc3[nH]ccc23)c1.
What is the InChIKey of benzyl N-[3-(prop-2-enoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbamate?
The InChIKey is VXBXZLQIRDHLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-2-22(29)27-18-9-6-10-19(15-18)28(21-12-14-26-23-20(21)11-13-25-23)24(30)31-16-17-7-4-3-5-8-17/h2-15H,1,16H2,(H,25,26)(H,27,29).
What are the key properties of benzyl N-[3-(prop-2-enoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbamate?
benzyl N-[3-(prop-2-enoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbamate has a molecular weight of 412.45 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(prop-2-enoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbamate is sourced from PubChem (CID 121429833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).