N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

C21H20ClN5O2 — CID 118213082

IUPACN-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESO=C(NCc1nn(C2CCCCO2)c2ccc(Cl)cc12)c1c[nH]c2ncccc12
InChIInChI=1S/C21H20ClN5O2/c22-13-6-7-18-15(10-13)17(26-27(18)19-5-1-2-9-29-19)12-25-21(28)16-11-24-20-14(16)4-3-8-23-20/h3-4,6-8,10-11,19H,1-2,5,9,12H2,(H,23,24)(H,25,28)
InChIKeyGTVZXTSQJQDPGK-UHFFFAOYSA-N
MW409.88 g/mol
LogP4.20
Rot. Bonds4

About N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 118213082) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID118213082
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC NameN-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESO=C(NCc1nn(C2CCCCO2)c2ccc(Cl)cc12)c1c[nH]c2ncccc12
InChIInChI=1S/C21H20ClN5O2/c22-13-6-7-18-15(10-13)17(26-27(18)19-5-1-2-9-29-19)12-25-21(28)16-11-24-20-14(16)4-3-8-23-20/h3-4,6-8,10-11,19H,1-2,5,9,12H2,(H,23,24)(H,25,28)
InChIKeyGTVZXTSQJQDPGK-UHFFFAOYSA-N
XLogP4.20
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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N-prop-2-enyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 118213082) is N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is O=C(NCc1nn(C2CCCCO2)c2ccc(Cl)cc12)c1c[nH]c2ncccc12.
What is the InChIKey of N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is GTVZXTSQJQDPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c22-13-6-7-18-15(10-13)17(26-27(18)19-5-1-2-9-29-19)12-25-21(28)16-11-24-20-14(16)4-3-8-23-20/h3-4,6-8,10-11,19H,1-2,5,9,12H2,(H,23,24)(H,25,28).
What are the key properties of N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 409.88 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118213082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).