7-chloro-3-[2-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide

C31H28ClN5O5 — CID 121475368

About 7-chloro-3-[2-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide

7-chloro-3-[2-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide (PubChem CID 121475368) has the molecular formula C31H28ClN5O5 and a molecular weight of 586.05 g/mol. Its IUPAC name is 7-chloro-3-[2-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-3-[2-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
• PubChem CID: 121475368
• Molecular Formula: C31H28ClN5O5
• Molecular Weight: 586.05 g/mol
• Exact Mass: 585.18
• IUPAC Name: 7-chloro-3-[2-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
• SMILES: NC(=O)c1cc2cc(Cl)ccc2cc1OCC(=O)c1cn(CCN2CC[C@H](O)C2)c2cc(Oc3cccnn3)ccc12
• InChI: InChI=1S/C31H28ClN5O5/c32-21-4-3-19-14-29(25(31(33)40)13-20(19)12-21)41-18-28(39)26-17-37(11-10-36-9-7-22(38)16-36)27-15-23(5-6-24(26)27)42-30-2-1-8-34-35-30/h1-6,8,12-15,17,22,38H,7,9-11,16,18H2,(H2,33,40)/t22-/m0/s1
• InChIKey: PMYQBZPRZYUSDD-QFIPXVFZSA-N
• XLogP: 4.46
• TPSA: 132.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.05
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[2-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?

The IUPAC name of 7-chloro-3-[2-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide (CID 121475368) is 7-chloro-3-[2-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide.

What is the SMILES notation for 7-chloro-3-[2-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?

The canonical SMILES for 7-chloro-3-[2-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide is NC(=O)c1cc2cc(Cl)ccc2cc1OCC(=O)c1cn(CCN2CC[C@H](O)C2)c2cc(Oc3cccnn3)ccc12.

What is the InChIKey of 7-chloro-3-[2-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?

The InChIKey is PMYQBZPRZYUSDD-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H28ClN5O5/c32-21-4-3-19-14-29(25(31(33)40)13-20(19)12-21)41-18-28(39)26-17-37(11-10-36-9-7-22(38)16-36)27-15-23(5-6-24(26)27)42-30-2-1-8-34-35-30/h1-6,8,12-15,17,22,38H,7,9-11,16,18H2,(H2,33,40)/t22-/m0/s1.

What are the key properties of 7-chloro-3-[2-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?

7-chloro-3-[2-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide has a molecular weight of 586.05 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3-[2-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 121475368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).