7-chloro-3-[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide

C32H28ClN3O5S — CID 121473420

About 7-chloro-3-[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide

7-chloro-3-[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide (PubChem CID 121473420) has the molecular formula C32H28ClN3O5S and a molecular weight of 602.11 g/mol. Its IUPAC name is 7-chloro-3-[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-3-[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
• PubChem CID: 121473420
• Molecular Formula: C32H28ClN3O5S
• Molecular Weight: 602.11 g/mol
• Exact Mass: 601.14
• IUPAC Name: 7-chloro-3-[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
• SMILES: Cc1cc(C)c(S(=O)(=O)n2cc(C(=O)COc3cc4ccc(Cl)cc4cc3C(N)=O)c3ccc(C4CC4)nc32)c(C)c1
• InChI: InChI=1S/C32H28ClN3O5S/c1-17-10-18(2)30(19(3)11-17)42(39,40)36-15-26(24-8-9-27(20-4-5-20)35-32(24)36)28(37)16-41-29-14-21-6-7-23(33)12-22(21)13-25(29)31(34)38/h6-15,20H,4-5,16H2,1-3H3,(H2,34,38)
• InChIKey: BNXCPMFAZSZAEL-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 121.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.11
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?

The IUPAC name of 7-chloro-3-[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide (CID 121473420) is 7-chloro-3-[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide.

What is the SMILES notation for 7-chloro-3-[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?

The canonical SMILES for 7-chloro-3-[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide is Cc1cc(C)c(S(=O)(=O)n2cc(C(=O)COc3cc4ccc(Cl)cc4cc3C(N)=O)c3ccc(C4CC4)nc32)c(C)c1.

What is the InChIKey of 7-chloro-3-[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?

The InChIKey is BNXCPMFAZSZAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O5S/c1-17-10-18(2)30(19(3)11-17)42(39,40)36-15-26(24-8-9-27(20-4-5-20)35-32(24)36)28(37)16-41-29-14-21-6-7-23(33)12-22(21)13-25(29)31(34)38/h6-15,20H,4-5,16H2,1-3H3,(H2,34,38).

What are the key properties of 7-chloro-3-[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?

7-chloro-3-[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide has a molecular weight of 602.11 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3-[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 121473420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).