N-[3-[3-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

C24H18N4O — CID 86301617

IUPACN-[3-[3-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc5ccccc5[nH]4)c3c2)c1
InChIInChI=1S/C24H18N4O/c1-2-23(29)27-18-8-5-7-15(10-18)17-11-19-20(14-26-24(19)25-13-17)22-12-16-6-3-4-9-21(16)28-22/h2-14,28H,1H2,(H,25,26)(H,27,29)
InChIKeyRTOIZMRIBAKUPM-UHFFFAOYSA-N
MW378.44 g/mol
LogP5.50
Rot. Bonds4

About N-[3-[3-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

N-[3-[3-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (PubChem CID 86301617) has the molecular formula C24H18N4O and a molecular weight of 378.44 g/mol. Its IUPAC name is N-[3-[3-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
PubChem CID86301617
Molecular FormulaC24H18N4O
Molecular Weight378.44 g/mol
Exact Mass378.15
IUPAC NameN-[3-[3-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc5ccccc5[nH]4)c3c2)c1
InChIInChI=1S/C24H18N4O/c1-2-23(29)27-18-8-5-7-15(10-18)17-11-19-20(14-26-24(19)25-13-17)22-12-16-6-3-4-9-21(16)28-22/h2-14,28H,1H2,(H,25,26)(H,27,29)
InChIKeyRTOIZMRIBAKUPM-UHFFFAOYSA-N
XLogP5.50
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.44
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 N-[3-[3-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (CID 86301617) is N-[3-[3-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc5ccccc5[nH]4)c3c2)c1.
What is the InChIKey of N-[3-[3-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The InChIKey is RTOIZMRIBAKUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O/c1-2-23(29)27-18-8-5-7-15(10-18)17-11-19-20(14-26-24(19)25-13-17)22-12-16-6-3-4-9-21(16)28-22/h2-14,28H,1H2,(H,25,26)(H,27,29).
What are the key properties of N-[3-[3-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
N-[3-[3-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide has a molecular weight of 378.44 g/mol, XLogP of 5.50, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 86301617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).