(3-amino-2,6-difluorophenyl)-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone

C29H16Cl2F2N4O2 — CID 89104101

IUPAC(3-amino-2,6-difluorophenyl)-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESNc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc5[nH]ccc5c4)cc23)c1F
InChIInChI=1S/C29H16Cl2F2N4O2/c30-19-2-1-3-20(31)24(19)29(39)37-13-18(27(38)25-21(32)5-6-22(34)26(25)33)17-11-16(12-36-28(17)37)14-4-7-23-15(10-14)8-9-35-23/h1-13,35H,34H2
InChIKeyULRWYHVWIWJRNZ-UHFFFAOYSA-N
MW561.38 g/mol
LogP7.27
Rot. Bonds4

About (3-amino-2,6-difluorophenyl)-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone

(3-amino-2,6-difluorophenyl)-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 89104101) has the molecular formula C29H16Cl2F2N4O2 and a molecular weight of 561.38 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(3-amino-2,6-difluorophenyl)-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID89104101
Molecular FormulaC29H16Cl2F2N4O2
Molecular Weight561.38 g/mol
Exact Mass560.06
IUPAC Name(3-amino-2,6-difluorophenyl)-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESNc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc5[nH]ccc5c4)cc23)c1F
InChIInChI=1S/C29H16Cl2F2N4O2/c30-19-2-1-3-20(31)24(19)29(39)37-13-18(27(38)25-21(32)5-6-22(34)26(25)33)17-11-16(12-36-28(17)37)14-4-7-23-15(10-14)8-9-35-23/h1-13,35H,34H2
InChIKeyULRWYHVWIWJRNZ-UHFFFAOYSA-N
XLogP7.27
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.38
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (3-amino-2,6-difluorophenyl)-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 89104101) is (3-amino-2,6-difluorophenyl)-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (3-amino-2,6-difluorophenyl)-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (3-amino-2,6-difluorophenyl)-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone is Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc5[nH]ccc5c4)cc23)c1F.
What is the InChIKey of (3-amino-2,6-difluorophenyl)-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is ULRWYHVWIWJRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16Cl2F2N4O2/c30-19-2-1-3-20(31)24(19)29(39)37-13-18(27(38)25-21(32)5-6-22(34)26(25)33)17-11-16(12-36-28(17)37)14-4-7-23-15(10-14)8-9-35-23/h1-13,35H,34H2.
What are the key properties of (3-amino-2,6-difluorophenyl)-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone?
(3-amino-2,6-difluorophenyl)-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 561.38 g/mol, XLogP of 7.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,6-difluorophenyl)-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 89104101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).