1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbohydrazide

C41H38N5O4S+ — CID 145162416

About 1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbohydrazide

1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbohydrazide (PubChem CID 145162416) has the molecular formula C41H38N5O4S+ and a molecular weight of 696.85 g/mol. Its IUPAC name is 1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbohydrazide.

Molecular Properties

• Compound Name: 1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbohydrazide
• PubChem CID: 145162416
• Molecular Formula: C41H38N5O4S+
• Molecular Weight: 696.85 g/mol
• Exact Mass: 696.26
• IUPAC Name: 1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbohydrazide
• SMILES: NNC(=O)C1CCN(S(=O)(=O)c2ccccc2-c2c3cc/c(=[N+]4/CCc5ccccc54)cc-3oc3cc(N4CCc5ccccc54)ccc23)CC1
• InChI: InChI=1S/C41H37N5O4S/c42-43-41(47)29-17-21-44(22-18-29)51(48,49)39-12-6-3-9-34(39)40-32-15-13-30(45-23-19-27-7-1-4-10-35(27)45)25-37(32)50-38-26-31(14-16-33(38)40)46-24-20-28-8-2-5-11-36(28)46/h1-16,25-26,29H,17-24,42H2/p+1
• InChIKey: LOCFSUGVTAMVRI-UHFFFAOYSA-O
• XLogP: 5.95
• TPSA: 111.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.85
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbohydrazide?

The IUPAC name of 1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbohydrazide (CID 145162416) is 1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbohydrazide.

What is the SMILES notation for 1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbohydrazide?

The canonical SMILES for 1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbohydrazide is NNC(=O)C1CCN(S(=O)(=O)c2ccccc2-c2c3cc/c(=[N+]4/CCc5ccccc54)cc-3oc3cc(N4CCc5ccccc54)ccc23)CC1.

What is the InChIKey of 1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbohydrazide?

The InChIKey is LOCFSUGVTAMVRI-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H37N5O4S/c42-43-41(47)29-17-21-44(22-18-29)51(48,49)39-12-6-3-9-34(39)40-32-15-13-30(45-23-19-27-7-1-4-10-35(27)45)25-37(32)50-38-26-31(14-16-33(38)40)46-24-20-28-8-2-5-11-36(28)46/h1-16,25-26,29H,17-24,42H2/p+1.

What are the key properties of 1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbohydrazide?

1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbohydrazide has a molecular weight of 696.85 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbohydrazide is sourced from PubChem (CID 145162416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).