N-[2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propyl]prop-2-enamide

C24H22N4O2 — CID 170762523

IUPACN-[2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propyl]prop-2-enamide
SMILESC=CC(=O)NCC(C)Oc1cnccc1-c1[nH]c2cccnc2c1-c1ccccc1
InChIInChI=1S/C24H22N4O2/c1-3-21(29)27-14-16(2)30-20-15-25-13-11-18(20)23-22(17-8-5-4-6-9-17)24-19(28-23)10-7-12-26-24/h3-13,15-16,28H,1,14H2,2H3,(H,27,29)
InChIKeyJDITYKFFBYZCRU-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.36
Rot. Bonds7

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

N-[2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propyl]prop-2-enamide (PubChem CID 170762523) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is N-[2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propyl]prop-2-enamide
PubChem CID170762523
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC NameN-[2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propyl]prop-2-enamide
SMILESC=CC(=O)NCC(C)Oc1cnccc1-c1[nH]c2cccnc2c1-c1ccccc1
InChIInChI=1S/C24H22N4O2/c1-3-21(29)27-14-16(2)30-20-15-25-13-11-18(20)23-22(17-8-5-4-6-9-17)24-19(28-23)10-7-12-26-24/h3-13,15-16,28H,1,14H2,2H3,(H,27,29)
InChIKeyJDITYKFFBYZCRU-UHFFFAOYSA-N
XLogP4.36
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.36
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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Related Compounds

N-methyl-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propan-1-amine;hydrochloride
CID 170762186
1-[(3R)-3-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 170762149
1-[(2S,4S)-4-bromo-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 170762355
4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)pyridin-3-ol
CID 170762429
N-methyl-N-[2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide
CID 170762251
2-[3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-4-pyridinyl]-3-phenyl-1H-pyrrolo[3,2-b]pyridine
CID 170762541
2-[[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine
CID 170762375
tert-butyl 2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 170762206
(E)-N-[(2S)-2-phenoxypropyl]-3-pyridin-3-ylprop-2-enamide
CID 95378350
tert-butyl (2S)-2-[[4-[3-(3-ethynylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 170762584
tert-butyl N-[2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate
CID 170762473
2-[3-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]-3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridine
CID 170762389

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propyl]prop-2-enamide?
The IUPAC name of N-[2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propyl]prop-2-enamide (CID 170762523) is N-[2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propyl]prop-2-enamide?
The canonical SMILES for N-[2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propyl]prop-2-enamide is C=CC(=O)NCC(C)Oc1cnccc1-c1[nH]c2cccnc2c1-c1ccccc1.
What is the InChIKey of N-[2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propyl]prop-2-enamide?
The InChIKey is JDITYKFFBYZCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-3-21(29)27-14-16(2)30-20-15-25-13-11-18(20)23-22(17-8-5-4-6-9-17)24-19(28-23)10-7-12-26-24/h3-13,15-16,28H,1,14H2,2H3,(H,27,29).
What are the key properties of N-[2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propyl]prop-2-enamide?
N-[2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propyl]prop-2-enamide has a molecular weight of 398.47 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propyl]prop-2-enamide is sourced from PubChem (CID 170762523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).