3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorobenzamide

C30H16Cl2F2N4O3 — CID 70922942

IUPAC3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorobenzamide
SMILESNC(=O)c1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc5[nH]ccc5c4)cc23)c1F
InChIInChI=1S/C30H16Cl2F2N4O3/c31-20-2-1-3-21(32)24(20)30(41)38-13-19(27(39)25-22(33)6-5-17(26(25)34)28(35)40)18-11-16(12-37-29(18)38)14-4-7-23-15(10-14)8-9-36-23/h1-13,36H,(H2,35,40)
InChIKeyAVDLTPDHQKHQTM-UHFFFAOYSA-N
MW589.39 g/mol
LogP6.79
Rot. Bonds5

About 3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorobenzamide

3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorobenzamide (PubChem CID 70922942) has the molecular formula C30H16Cl2F2N4O3 and a molecular weight of 589.39 g/mol. Its IUPAC name is 3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorobenzamide.

Molecular Properties

Compound Name3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorobenzamide
PubChem CID70922942
Molecular FormulaC30H16Cl2F2N4O3
Molecular Weight589.39 g/mol
Exact Mass588.06
IUPAC Name3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorobenzamide
SMILESNC(=O)c1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc5[nH]ccc5c4)cc23)c1F
InChIInChI=1S/C30H16Cl2F2N4O3/c31-20-2-1-3-21(32)24(20)30(41)38-13-19(27(39)25-22(33)6-5-17(26(25)34)28(35)40)18-11-16(12-37-29(18)38)14-4-7-23-15(10-14)8-9-36-23/h1-13,36H,(H2,35,40)
InChIKeyAVDLTPDHQKHQTM-UHFFFAOYSA-N
XLogP6.79
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.39
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorobenzamide?
The IUPAC name of 3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorobenzamide (CID 70922942) is 3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorobenzamide.
What is the SMILES notation for 3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorobenzamide?
The canonical SMILES for 3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorobenzamide is NC(=O)c1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc5[nH]ccc5c4)cc23)c1F.
What is the InChIKey of 3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorobenzamide?
The InChIKey is AVDLTPDHQKHQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16Cl2F2N4O3/c31-20-2-1-3-21(32)24(20)30(41)38-13-19(27(39)25-22(33)6-5-17(26(25)34)28(35)40)18-11-16(12-37-29(18)38)14-4-7-23-15(10-14)8-9-36-23/h1-13,36H,(H2,35,40).
What are the key properties of 3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorobenzamide?
3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorobenzamide has a molecular weight of 589.39 g/mol, XLogP of 6.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorobenzamide is sourced from PubChem (CID 70922942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).