N-[(4-fluorophenyl)methyl]-2-(5-methoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine

C24H21FN4O — CID 22477470

IUPACN-[(4-fluorophenyl)methyl]-2-(5-methoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCOc1ccc2c(c1)c(-c1cc3c(NCc4ccc(F)cc4)ccnc3[nH]1)cn2C
InChIInChI=1S/C24H21FN4O/c1-29-14-20(18-11-17(30-2)7-8-23(18)29)22-12-19-21(9-10-26-24(19)28-22)27-13-15-3-5-16(25)6-4-15/h3-12,14H,13H2,1-2H3,(H2,26,27,28)
InChIKeyGMQQRQJKMGSYIH-UHFFFAOYSA-N
MW400.46 g/mol
LogP5.48
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-2-(5-methoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine

N-[(4-fluorophenyl)methyl]-2-(5-methoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 22477470) has the molecular formula C24H21FN4O and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-(5-methoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-(5-methoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
PubChem CID22477470
Molecular FormulaC24H21FN4O
Molecular Weight400.46 g/mol
Exact Mass400.17
IUPAC NameN-[(4-fluorophenyl)methyl]-2-(5-methoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCOc1ccc2c(c1)c(-c1cc3c(NCc4ccc(F)cc4)ccnc3[nH]1)cn2C
InChIInChI=1S/C24H21FN4O/c1-29-14-20(18-11-17(30-2)7-8-23(18)29)22-12-19-21(9-10-26-24(19)28-22)27-13-15-3-5-16(25)6-4-15/h3-12,14H,13H2,1-2H3,(H2,26,27,28)
InChIKeyGMQQRQJKMGSYIH-UHFFFAOYSA-N
XLogP5.48
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.46
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-(5-methoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-(5-methoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 22477470) is N-[(4-fluorophenyl)methyl]-2-(5-methoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-(5-methoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-(5-methoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine is COc1ccc2c(c1)c(-c1cc3c(NCc4ccc(F)cc4)ccnc3[nH]1)cn2C.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-(5-methoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is GMQQRQJKMGSYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O/c1-29-14-20(18-11-17(30-2)7-8-23(18)29)22-12-19-21(9-10-26-24(19)28-22)27-13-15-3-5-16(25)6-4-15/h3-12,14H,13H2,1-2H3,(H2,26,27,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-(5-methoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
N-[(4-fluorophenyl)methyl]-2-(5-methoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 400.46 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-(5-methoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 22477470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).