6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide

C29H27ClN4O5S — CID 174170794

About 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide

6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (PubChem CID 174170794) has the molecular formula C29H27ClN4O5S and a molecular weight of 579.08 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
• PubChem CID: 174170794
• Molecular Formula: C29H27ClN4O5S
• Molecular Weight: 579.08 g/mol
• Exact Mass: 578.14
• IUPAC Name: 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)NS(C)(=O)=O)c2oc(-c3ccc4c(ccn4C)c3)c(C)c(=O)c2c1
• InChI: InChI=1S/C29H27ClN4O5S/c1-15-12-20(17(3)31-22-7-9-24(30)32-25(22)29(36)33-40(5,37)38)28-21(13-15)26(35)16(2)27(39-28)19-6-8-23-18(14-19)10-11-34(23)4/h6-14,17,31H,1-5H3,(H,33,36)/t17-/m1/s1
• InChIKey: BUSJVOMELOPIFF-QGZVFWFLSA-N
• XLogP: 5.48
• TPSA: 123.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.08
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (CID 174170794) is 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)NS(C)(=O)=O)c2oc(-c3ccc4c(ccn4C)c3)c(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

The InChIKey is BUSJVOMELOPIFF-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H27ClN4O5S/c1-15-12-20(17(3)31-22-7-9-24(30)32-25(22)29(36)33-40(5,37)38)28-21(13-15)26(35)16(2)27(39-28)19-6-8-23-18(14-19)10-11-34(23)4/h6-14,17,31H,1-5H3,(H,33,36)/t17-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide has a molecular weight of 579.08 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 174170794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).