(1-but-2-ynylindol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C25H18N4O — CID 58086575

IUPAC(1-but-2-ynylindol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCC#CCn1ccc2c(C(=O)c3c[nH]c4ncc(-c5cccnc5)cc34)cccc21
InChIInChI=1S/C25H18N4O/c1-2-3-11-29-12-9-19-20(7-4-8-23(19)29)24(30)22-16-28-25-21(22)13-18(15-27-25)17-6-5-10-26-14-17/h4-10,12-16H,11H2,1H3,(H,27,28)
InChIKeyRQEMBYHGCIOPRM-UHFFFAOYSA-N
MW390.45 g/mol
LogP4.83
Rot. Bonds4

About (1-but-2-ynylindol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

(1-but-2-ynylindol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 58086575) has the molecular formula C25H18N4O and a molecular weight of 390.45 g/mol. Its IUPAC name is (1-but-2-ynylindol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name(1-but-2-ynylindol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID58086575
Molecular FormulaC25H18N4O
Molecular Weight390.45 g/mol
Exact Mass390.15
IUPAC Name(1-but-2-ynylindol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCC#CCn1ccc2c(C(=O)c3c[nH]c4ncc(-c5cccnc5)cc34)cccc21
InChIInChI=1S/C25H18N4O/c1-2-3-11-29-12-9-19-20(7-4-8-23(19)29)24(30)22-16-28-25-21(22)13-18(15-27-25)17-6-5-10-26-14-17/h4-10,12-16H,11H2,1H3,(H,27,28)
InChIKeyRQEMBYHGCIOPRM-UHFFFAOYSA-N
XLogP4.83
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-fluoro-2-methylphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 11461682
(2,6-difluoro-3-methylphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 58065981
1-pyridin-4-yl-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 58086585
[3-[ethyl(methyl)amino]-2-fluoro-6-methoxyphenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 143385057
1-(3-fluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 58086684
(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 67995085
N-butyl-4-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide
CID 58086855
2,2-dideuterio-N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 52953390
[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 11370950
2,2,3,3,3-pentadeuterio-N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 52952756
(2,5-dimethylpyrazol-3-yl)-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 71219030
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 58086441

Frequently Asked Questions

What is the IUPAC name of (1-but-2-ynylindol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of (1-but-2-ynylindol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 58086575) is (1-but-2-ynylindol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for (1-but-2-ynylindol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for (1-but-2-ynylindol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is CC#CCn1ccc2c(C(=O)c3c[nH]c4ncc(-c5cccnc5)cc34)cccc21.
What is the InChIKey of (1-but-2-ynylindol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is RQEMBYHGCIOPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O/c1-2-3-11-29-12-9-19-20(7-4-8-23(19)29)24(30)22-16-28-25-21(22)13-18(15-27-25)17-6-5-10-26-14-17/h4-10,12-16H,11H2,1H3,(H,27,28).
What are the key properties of (1-but-2-ynylindol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
(1-but-2-ynylindol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 390.45 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-but-2-ynylindol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 58086575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).