3-(dimethylamino)propyl 6-[(3-amino-6-chloro-1,2-benzothiazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylate

C29H27ClFN5O4S — CID 44547190

About 3-(dimethylamino)propyl 6-[(3-amino-6-chloro-1,2-benzothiazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylate

3-(dimethylamino)propyl 6-[(3-amino-6-chloro-1,2-benzothiazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylate (PubChem CID 44547190) has the molecular formula C29H27ClFN5O4S and a molecular weight of 596.08 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 6-[(3-amino-6-chloro-1,2-benzothiazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylate.

Molecular Properties

• Compound Name: 3-(dimethylamino)propyl 6-[(3-amino-6-chloro-1,2-benzothiazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylate
• PubChem CID: 44547190
• Molecular Formula: C29H27ClFN5O4S
• Molecular Weight: 596.08 g/mol
• Exact Mass: 595.15
• IUPAC Name: 3-(dimethylamino)propyl 6-[(3-amino-6-chloro-1,2-benzothiazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylate
• SMILES: CN(C)CCCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3c(c(F)cc2n1Cc1cc2c(N)nsc2cc1Cl)CCO3
• InChI: InChI=1S/C29H27ClFN5O4S/c1-35(2)8-4-9-40-29(38)25-23(17-5-3-7-33-28(17)37)24-21(13-20(31)16-6-10-39-26(16)24)36(25)14-15-11-18-22(12-19(15)30)41-34-27(18)32/h3,5,7,11-13H,4,6,8-10,14H2,1-2H3,(H2,32,34)(H,33,37)
• InChIKey: WCLZMFAFBJMOPX-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 115.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.08
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 6-[(3-amino-6-chloro-1,2-benzothiazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylate?

The IUPAC name of 3-(dimethylamino)propyl 6-[(3-amino-6-chloro-1,2-benzothiazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylate (CID 44547190) is 3-(dimethylamino)propyl 6-[(3-amino-6-chloro-1,2-benzothiazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylate.

What is the SMILES notation for 3-(dimethylamino)propyl 6-[(3-amino-6-chloro-1,2-benzothiazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylate?

The canonical SMILES for 3-(dimethylamino)propyl 6-[(3-amino-6-chloro-1,2-benzothiazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylate is CN(C)CCCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3c(c(F)cc2n1Cc1cc2c(N)nsc2cc1Cl)CCO3.

What is the InChIKey of 3-(dimethylamino)propyl 6-[(3-amino-6-chloro-1,2-benzothiazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylate?

The InChIKey is WCLZMFAFBJMOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O4S/c1-35(2)8-4-9-40-29(38)25-23(17-5-3-7-33-28(17)37)24-21(13-20(31)16-6-10-39-26(16)24)36(25)14-15-11-18-22(12-19(15)30)41-34-27(18)32/h3,5,7,11-13H,4,6,8-10,14H2,1-2H3,(H2,32,34)(H,33,37).

What are the key properties of 3-(dimethylamino)propyl 6-[(3-amino-6-chloro-1,2-benzothiazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylate?

3-(dimethylamino)propyl 6-[(3-amino-6-chloro-1,2-benzothiazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylate has a molecular weight of 596.08 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)propyl 6-[(3-amino-6-chloro-1,2-benzothiazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylate is sourced from PubChem (CID 44547190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).