N-[2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1H-indol-5-yl]pyridine-3-sulfonamide

C31H27N5O4S — CID 135404363

IUPACN-[2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1H-indol-5-yl]pyridine-3-sulfonamide
SMILESO=C(c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccc(NS(=O)(=O)c4cccnc4)cc23)cc1)N1CCCC1
InChIInChI=1S/C31H27N5O4S/c37-30-28(26-19-24(14-15-27(26)34-30)35-41(39,40)25-9-6-16-32-20-25)29(21-7-2-1-3-8-21)33-23-12-10-22(11-13-23)31(38)36-17-4-5-18-36/h1-3,6-16,19-20,34-35,37H,4-5,17-18H2/b33-29+
InChIKeyFTKATVMYUBPECS-XPXRSFDGSA-N
MW565.66 g/mol
LogP5.47
Rot. Bonds7

About N-[2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1H-indol-5-yl]pyridine-3-sulfonamide

N-[2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1H-indol-5-yl]pyridine-3-sulfonamide (PubChem CID 135404363) has the molecular formula C31H27N5O4S and a molecular weight of 565.66 g/mol. Its IUPAC name is N-[2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1H-indol-5-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1H-indol-5-yl]pyridine-3-sulfonamide
PubChem CID135404363
Molecular FormulaC31H27N5O4S
Molecular Weight565.66 g/mol
Exact Mass565.18
IUPAC NameN-[2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1H-indol-5-yl]pyridine-3-sulfonamide
SMILESO=C(c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccc(NS(=O)(=O)c4cccnc4)cc23)cc1)N1CCCC1
InChIInChI=1S/C31H27N5O4S/c37-30-28(26-19-24(14-15-27(26)34-30)35-41(39,40)25-9-6-16-32-20-25)29(21-7-2-1-3-8-21)33-23-12-10-22(11-13-23)31(38)36-17-4-5-18-36/h1-3,6-16,19-20,34-35,37H,4-5,17-18H2/b33-29+
InChIKeyFTKATVMYUBPECS-XPXRSFDGSA-N
XLogP5.47
TPSA127.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1H-indol-5-yl]pyridine-3-sulfonamide?
The IUPAC name of N-[2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1H-indol-5-yl]pyridine-3-sulfonamide (CID 135404363) is N-[2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1H-indol-5-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1H-indol-5-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-[2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1H-indol-5-yl]pyridine-3-sulfonamide is O=C(c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccc(NS(=O)(=O)c4cccnc4)cc23)cc1)N1CCCC1.
What is the InChIKey of N-[2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1H-indol-5-yl]pyridine-3-sulfonamide?
The InChIKey is FTKATVMYUBPECS-XPXRSFDGSA-N. The full InChI is InChI=1S/C31H27N5O4S/c37-30-28(26-19-24(14-15-27(26)34-30)35-41(39,40)25-9-6-16-32-20-25)29(21-7-2-1-3-8-21)33-23-12-10-22(11-13-23)31(38)36-17-4-5-18-36/h1-3,6-16,19-20,34-35,37H,4-5,17-18H2/b33-29+.
What are the key properties of N-[2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1H-indol-5-yl]pyridine-3-sulfonamide?
N-[2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1H-indol-5-yl]pyridine-3-sulfonamide has a molecular weight of 565.66 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1H-indol-5-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 135404363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).