N-(2-ethoxyethyl)-N-[2-[5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;methane

C30H35N5O3S3 — CID 159300409

About N-(2-ethoxyethyl)-N-[2-[5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;methane

N-(2-ethoxyethyl)-N-[2-[5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;methane (PubChem CID 159300409) has the molecular formula C30H35N5O3S3 and a molecular weight of 609.84 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-N-[2-[5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;methane.

Molecular Properties

• Compound Name: N-(2-ethoxyethyl)-N-[2-[5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;methane
• PubChem CID: 159300409
• Molecular Formula: C30H35N5O3S3
• Molecular Weight: 609.84 g/mol
• Exact Mass: 609.19
• IUPAC Name: N-(2-ethoxyethyl)-N-[2-[5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;methane
• SMILES: C.CCOCCN(c1cccc2cc(-c3ncc(CN4CCCC4c4ccccn4)s3)[nH]c12)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C29H31N5O3S3.CH4/c1-2-37-16-15-34(40(35,36)27-12-7-17-38-27)26-10-5-8-21-18-24(32-28(21)26)29-31-19-22(39-29)20-33-14-6-11-25(33)23-9-3-4-13-30-23;/h3-5,7-10,12-13,17-19,25,32H,2,6,11,14-16,20H2,1H3;1H4
• InChIKey: LBGJGMRLKPDCEY-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.84
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-N-[2-[5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;methane?

The IUPAC name of N-(2-ethoxyethyl)-N-[2-[5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;methane (CID 159300409) is N-(2-ethoxyethyl)-N-[2-[5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;methane.

What is the SMILES notation for N-(2-ethoxyethyl)-N-[2-[5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;methane?

The canonical SMILES for N-(2-ethoxyethyl)-N-[2-[5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;methane is C.CCOCCN(c1cccc2cc(-c3ncc(CN4CCCC4c4ccccn4)s3)[nH]c12)S(=O)(=O)c1cccs1.

What is the InChIKey of N-(2-ethoxyethyl)-N-[2-[5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;methane?

The InChIKey is LBGJGMRLKPDCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S3.CH4/c1-2-37-16-15-34(40(35,36)27-12-7-17-38-27)26-10-5-8-21-18-24(32-28(21)26)29-31-19-22(39-29)20-33-14-6-11-25(33)23-9-3-4-13-30-23;/h3-5,7-10,12-13,17-19,25,32H,2,6,11,14-16,20H2,1H3;1H4.

What are the key properties of N-(2-ethoxyethyl)-N-[2-[5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;methane?

N-(2-ethoxyethyl)-N-[2-[5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;methane has a molecular weight of 609.84 g/mol, XLogP of 6.95, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethoxyethyl)-N-[2-[5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;methane is sourced from PubChem (CID 159300409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).