2-hydroxy-N-methyl-N-phenyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-sulfonamide

C34H34N4O3S — CID 135431013

IUPAC2-hydroxy-N-methyl-N-phenyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-sulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c2c1
InChIInChI=1S/C34H34N4O3S/c1-37(28-13-7-3-8-14-28)42(40,41)29-19-20-31-30(23-29)32(34(39)36-31)33(26-11-5-2-6-12-26)35-27-17-15-25(16-18-27)24-38-21-9-4-10-22-38/h2-3,5-8,11-20,23,36,39H,4,9-10,21-22,24H2,1H3/b35-33+
InChIKeyBUTLEPOEGLXLQX-LAPDZXRHSA-N
MW578.74 g/mol
LogP6.85
Rot. Bonds8

About 2-hydroxy-N-methyl-N-phenyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-sulfonamide

2-hydroxy-N-methyl-N-phenyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-sulfonamide (PubChem CID 135431013) has the molecular formula C34H34N4O3S and a molecular weight of 578.74 g/mol. Its IUPAC name is 2-hydroxy-N-methyl-N-phenyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name2-hydroxy-N-methyl-N-phenyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-sulfonamide
PubChem CID135431013
Molecular FormulaC34H34N4O3S
Molecular Weight578.74 g/mol
Exact Mass578.24
IUPAC Name2-hydroxy-N-methyl-N-phenyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-sulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c2c1
InChIInChI=1S/C34H34N4O3S/c1-37(28-13-7-3-8-14-28)42(40,41)29-19-20-31-30(23-29)32(34(39)36-31)33(26-11-5-2-6-12-26)35-27-17-15-25(16-18-27)24-38-21-9-4-10-22-38/h2-3,5-8,11-20,23,36,39H,4,9-10,21-22,24H2,1H3/b35-33+
InChIKeyBUTLEPOEGLXLQX-LAPDZXRHSA-N
XLogP6.85
TPSA89.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-hydroxy-N-methyl-N-phenyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-sulfonamide?
The IUPAC name of 2-hydroxy-N-methyl-N-phenyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-sulfonamide (CID 135431013) is 2-hydroxy-N-methyl-N-phenyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-sulfonamide.
What is the SMILES notation for 2-hydroxy-N-methyl-N-phenyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-sulfonamide?
The canonical SMILES for 2-hydroxy-N-methyl-N-phenyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-sulfonamide is CN(c1ccccc1)S(=O)(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c2c1.
What is the InChIKey of 2-hydroxy-N-methyl-N-phenyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-sulfonamide?
The InChIKey is BUTLEPOEGLXLQX-LAPDZXRHSA-N. The full InChI is InChI=1S/C34H34N4O3S/c1-37(28-13-7-3-8-14-28)42(40,41)29-19-20-31-30(23-29)32(34(39)36-31)33(26-11-5-2-6-12-26)35-27-17-15-25(16-18-27)24-38-21-9-4-10-22-38/h2-3,5-8,11-20,23,36,39H,4,9-10,21-22,24H2,1H3/b35-33+.
What are the key properties of 2-hydroxy-N-methyl-N-phenyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-sulfonamide?
2-hydroxy-N-methyl-N-phenyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-sulfonamide has a molecular weight of 578.74 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-methyl-N-phenyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-sulfonamide is sourced from PubChem (CID 135431013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).