7-chloro-3-[2-[6-cyclopropyl-1-[(2R)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide

C29H28ClN3O6 — CID 121473736

About 7-chloro-3-[2-[6-cyclopropyl-1-[(2R)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide

7-chloro-3-[2-[6-cyclopropyl-1-[(2R)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide (PubChem CID 121473736) has the molecular formula C29H28ClN3O6 and a molecular weight of 550.01 g/mol. Its IUPAC name is 7-chloro-3-[2-[6-cyclopropyl-1-[(2R)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-3-[2-[6-cyclopropyl-1-[(2R)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
• PubChem CID: 121473736
• Molecular Formula: C29H28ClN3O6
• Molecular Weight: 550.01 g/mol
• Exact Mass: 549.17
• IUPAC Name: 7-chloro-3-[2-[6-cyclopropyl-1-[(2R)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
• SMILES: NC(=O)c1cc2cc(Cl)ccc2cc1OCC(=O)c1cn(C[C@@H](O)C(=O)NCCO)c2cc(C3CC3)ccc12
• InChI: InChI=1S/C29H28ClN3O6/c30-20-5-3-18-12-27(22(28(31)37)10-19(18)9-20)39-15-26(36)23-13-33(14-25(35)29(38)32-7-8-34)24-11-17(16-1-2-16)4-6-21(23)24/h3-6,9-13,16,25,34-35H,1-2,7-8,14-15H2,(H2,31,37)(H,32,38)/t25-/m1/s1
• InChIKey: PWSOVZSAPXUTEQ-RUZDIDTESA-N
• XLogP: 3.16
• TPSA: 143.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.01
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[2-[6-cyclopropyl-1-[(2R)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?

The IUPAC name of 7-chloro-3-[2-[6-cyclopropyl-1-[(2R)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide (CID 121473736) is 7-chloro-3-[2-[6-cyclopropyl-1-[(2R)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide.

What is the SMILES notation for 7-chloro-3-[2-[6-cyclopropyl-1-[(2R)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?

The canonical SMILES for 7-chloro-3-[2-[6-cyclopropyl-1-[(2R)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide is NC(=O)c1cc2cc(Cl)ccc2cc1OCC(=O)c1cn(C[C@@H](O)C(=O)NCCO)c2cc(C3CC3)ccc12.

What is the InChIKey of 7-chloro-3-[2-[6-cyclopropyl-1-[(2R)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?

The InChIKey is PWSOVZSAPXUTEQ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H28ClN3O6/c30-20-5-3-18-12-27(22(28(31)37)10-19(18)9-20)39-15-26(36)23-13-33(14-25(35)29(38)32-7-8-34)24-11-17(16-1-2-16)4-6-21(23)24/h3-6,9-13,16,25,34-35H,1-2,7-8,14-15H2,(H2,31,37)(H,32,38)/t25-/m1/s1.

What are the key properties of 7-chloro-3-[2-[6-cyclopropyl-1-[(2R)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?

7-chloro-3-[2-[6-cyclopropyl-1-[(2R)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide has a molecular weight of 550.01 g/mol, XLogP of 3.16, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3-[2-[6-cyclopropyl-1-[(2R)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 121473736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).