2-amino-3-chloro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

C23H21ClN4O2 — CID 59700190

IUPAC2-amino-3-chloro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(Cl)c(N)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C23H21ClN4O2/c1-28(2)23(29)17-8-13(10-19(24)21(17)25)14-9-16-18(12-27-22(16)26-11-14)15-6-4-5-7-20(15)30-3/h4-12H,25H2,1-3H3,(H,26,27)
InChIKeyRCPMUBNQUCONGB-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.84
Rot. Bonds4

About 2-amino-3-chloro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

2-amino-3-chloro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 59700190) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 2-amino-3-chloro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-amino-3-chloro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
PubChem CID59700190
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name2-amino-3-chloro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(Cl)c(N)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C23H21ClN4O2/c1-28(2)23(29)17-8-13(10-19(24)21(17)25)14-9-16-18(12-27-22(16)26-11-14)15-6-4-5-7-20(15)30-3/h4-12H,25H2,1-3H3,(H,26,27)
InChIKeyRCPMUBNQUCONGB-UHFFFAOYSA-N
XLogP4.84
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-amino-3-chloro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 59700190) is 2-amino-3-chloro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-amino-3-chloro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-amino-3-chloro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is COc1ccccc1-c1c[nH]c2ncc(-c3cc(Cl)c(N)c(C(=O)N(C)C)c3)cc12.
What is the InChIKey of 2-amino-3-chloro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The InChIKey is RCPMUBNQUCONGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-28(2)23(29)17-8-13(10-19(24)21(17)25)14-9-16-18(12-27-22(16)26-11-14)15-6-4-5-7-20(15)30-3/h4-12H,25H2,1-3H3,(H,26,27).
What are the key properties of 2-amino-3-chloro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
2-amino-3-chloro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 420.90 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chloro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 59700190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).