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

C32H22Cl2F2N4O4S — CID 53261972

IUPACN-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc5[nH]ccc5c4)cc23)c1F
InChIInChI=1S/C32H22Cl2F2N4O4S/c1-2-12-45(43,44)39-26-9-7-24(35)28(29(26)36)30(41)21-16-40(32(42)27-22(33)4-3-5-23(27)34)31-20(21)14-19(15-38-31)17-6-8-25-18(13-17)10-11-37-25/h3-11,13-16,37,39H,2,12H2,1H3
InChIKeyLGMCZXDQOSCMKT-UHFFFAOYSA-N
MW667.52 g/mol
LogP7.84
Rot. Bonds8

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

N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 53261972) has the molecular formula C32H22Cl2F2N4O4S and a molecular weight of 667.52 g/mol. Its IUPAC name is N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID53261972
Molecular FormulaC32H22Cl2F2N4O4S
Molecular Weight667.52 g/mol
Exact Mass666.07
IUPAC NameN-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc5[nH]ccc5c4)cc23)c1F
InChIInChI=1S/C32H22Cl2F2N4O4S/c1-2-12-45(43,44)39-26-9-7-24(35)28(29(26)36)30(41)21-16-40(32(42)27-22(33)4-3-5-23(27)34)31-20(21)14-19(15-38-31)17-6-8-25-18(13-17)10-11-37-25/h3-11,13-16,37,39H,2,12H2,1H3
InChIKeyLGMCZXDQOSCMKT-UHFFFAOYSA-N
XLogP7.84
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.52
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 53261972) is N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc5[nH]ccc5c4)cc23)c1F.
What is the InChIKey of N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is LGMCZXDQOSCMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22Cl2F2N4O4S/c1-2-12-45(43,44)39-26-9-7-24(35)28(29(26)36)30(41)21-16-40(32(42)27-22(33)4-3-5-23(27)34)31-20(21)14-19(15-38-31)17-6-8-25-18(13-17)10-11-37-25/h3-11,13-16,37,39H,2,12H2,1H3.
What are the key properties of N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 667.52 g/mol, XLogP of 7.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-indol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 53261972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).