N-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methyl-6-phenoxybenzimidazol-2-amine

C21H16ClN5O — CID 167428718

IUPACN-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methyl-6-phenoxybenzimidazol-2-amine
SMILESCn1c(Nc2c[nH]c3ncc(Cl)cc23)nc2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C21H16ClN5O/c1-27-19-10-15(28-14-5-3-2-4-6-14)7-8-17(19)25-21(27)26-18-12-24-20-16(18)9-13(22)11-23-20/h2-12H,1H3,(H,23,24)(H,25,26)
InChIKeyKYSRTFVSJBLYPR-UHFFFAOYSA-N
MW389.85 g/mol
LogP5.64
Rot. Bonds4

About N-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methyl-6-phenoxybenzimidazol-2-amine

N-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methyl-6-phenoxybenzimidazol-2-amine (PubChem CID 167428718) has the molecular formula C21H16ClN5O and a molecular weight of 389.85 g/mol. Its IUPAC name is N-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methyl-6-phenoxybenzimidazol-2-amine.

Molecular Properties

Compound NameN-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methyl-6-phenoxybenzimidazol-2-amine
PubChem CID167428718
Molecular FormulaC21H16ClN5O
Molecular Weight389.85 g/mol
Exact Mass389.10
IUPAC NameN-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methyl-6-phenoxybenzimidazol-2-amine
SMILESCn1c(Nc2c[nH]c3ncc(Cl)cc23)nc2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C21H16ClN5O/c1-27-19-10-15(28-14-5-3-2-4-6-14)7-8-17(19)25-21(27)26-18-12-24-20-16(18)9-13(22)11-23-20/h2-12H,1H3,(H,23,24)(H,25,26)
InChIKeyKYSRTFVSJBLYPR-UHFFFAOYSA-N
XLogP5.64
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.85
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methyl-6-phenoxybenzimidazol-2-amine?
The IUPAC name of N-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methyl-6-phenoxybenzimidazol-2-amine (CID 167428718) is N-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methyl-6-phenoxybenzimidazol-2-amine.
What is the SMILES notation for N-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methyl-6-phenoxybenzimidazol-2-amine?
The canonical SMILES for N-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methyl-6-phenoxybenzimidazol-2-amine is Cn1c(Nc2c[nH]c3ncc(Cl)cc23)nc2ccc(Oc3ccccc3)cc21.
What is the InChIKey of N-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methyl-6-phenoxybenzimidazol-2-amine?
The InChIKey is KYSRTFVSJBLYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O/c1-27-19-10-15(28-14-5-3-2-4-6-14)7-8-17(19)25-21(27)26-18-12-24-20-16(18)9-13(22)11-23-20/h2-12H,1H3,(H,23,24)(H,25,26).
What are the key properties of N-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methyl-6-phenoxybenzimidazol-2-amine?
N-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methyl-6-phenoxybenzimidazol-2-amine has a molecular weight of 389.85 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methyl-6-phenoxybenzimidazol-2-amine is sourced from PubChem (CID 167428718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).