2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid

C30H30Cl2N4O6S — CID 68586021

About 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid

2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid (PubChem CID 68586021) has the molecular formula C30H30Cl2N4O6S and a molecular weight of 645.57 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
• PubChem CID: 68586021
• Molecular Formula: C30H30Cl2N4O6S
• Molecular Weight: 645.57 g/mol
• Exact Mass: 644.13
• IUPAC Name: 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(C)C(C(=O)O)N(c1ccc2c(ccn2-c2cc(C(=O)N3CCOCC3)ccn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C30H30Cl2N4O6S/c1-30(2,3)27(29(38)39)36(43(40,41)24-17-21(31)16-22(32)18-24)23-4-5-25-19(14-23)7-9-35(25)26-15-20(6-8-33-26)28(37)34-10-12-42-13-11-34/h4-9,14-18,27H,10-13H2,1-3H3,(H,38,39)
• InChIKey: WAXXGNYAENFZGF-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 122.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.57
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?

The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid (CID 68586021) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?

The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)N(c1ccc2c(ccn2-c2cc(C(=O)N3CCOCC3)ccn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?

The InChIKey is WAXXGNYAENFZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N4O6S/c1-30(2,3)27(29(38)39)36(43(40,41)24-17-21(31)16-22(32)18-24)23-4-5-25-19(14-23)7-9-35(25)26-15-20(6-8-33-26)28(37)34-10-12-42-13-11-34/h4-9,14-18,27H,10-13H2,1-3H3,(H,38,39).

What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?

2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 645.57 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68586021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).