N-[3-[3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

C24H19N5O — CID 122421293

IUPACN-[3-[3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]c(C)cc45)c3c2)c1
InChIInChI=1S/C24H19N5O/c1-3-22(30)29-17-6-4-5-15(10-17)16-11-20-21(13-27-23(20)26-12-16)18-7-8-25-24-19(18)9-14(2)28-24/h3-13H,1H2,2H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyKXNLQGRPKNCNTM-UHFFFAOYSA-N
MW393.45 g/mol
LogP5.21
Rot. Bonds4

About N-[3-[3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

N-[3-[3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (PubChem CID 122421293) has the molecular formula C24H19N5O and a molecular weight of 393.45 g/mol. Its IUPAC name is N-[3-[3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
PubChem CID122421293
Molecular FormulaC24H19N5O
Molecular Weight393.45 g/mol
Exact Mass393.16
IUPAC NameN-[3-[3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]c(C)cc45)c3c2)c1
InChIInChI=1S/C24H19N5O/c1-3-22(30)29-17-6-4-5-15(10-17)16-11-20-21(13-27-23(20)26-12-16)18-7-8-25-24-19(18)9-14(2)28-24/h3-13H,1H2,2H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyKXNLQGRPKNCNTM-UHFFFAOYSA-N
XLogP5.21
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (CID 122421293) is N-[3-[3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]c(C)cc45)c3c2)c1.
What is the InChIKey of N-[3-[3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The InChIKey is KXNLQGRPKNCNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O/c1-3-22(30)29-17-6-4-5-15(10-17)16-11-20-21(13-27-23(20)26-12-16)18-7-8-25-24-19(18)9-14(2)28-24/h3-13H,1H2,2H3,(H,25,28)(H,26,27)(H,29,30).
What are the key properties of N-[3-[3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
N-[3-[3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide has a molecular weight of 393.45 g/mol, XLogP of 5.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122421293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).