4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-(1,2,5-oxadiazol-3-yl)indazole-7-carbonyl]amino]ethyl]benzoic acid

C30H23N5O4 — CID 176772489

About 4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-(1,2,5-oxadiazol-3-yl)indazole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-(1,2,5-oxadiazol-3-yl)indazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176772489) has the molecular formula C30H23N5O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-(1,2,5-oxadiazol-3-yl)indazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-(1,2,5-oxadiazol-3-yl)indazole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176772489
• Molecular Formula: C30H23N5O4
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.18
• IUPAC Name: 4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-(1,2,5-oxadiazol-3-yl)indazole-7-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2cnon2)cc2cnn(Cc3ccc4ccccc4c3)c12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C30H23N5O4/c1-18(20-8-10-22(11-9-20)30(37)38)33-29(36)26-14-24(27-16-32-39-34-27)13-25-15-31-35(28(25)26)17-19-6-7-21-4-2-3-5-23(21)12-19/h2-16,18H,17H2,1H3,(H,33,36)(H,37,38)/t18-/m0/s1
• InChIKey: IZVZBANSBCBUJP-SFHVURJKSA-N
• XLogP: 5.48
• TPSA: 123.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-(1,2,5-oxadiazol-3-yl)indazole-7-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-(1,2,5-oxadiazol-3-yl)indazole-7-carbonyl]amino]ethyl]benzoic acid (CID 176772489) is 4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-(1,2,5-oxadiazol-3-yl)indazole-7-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-(1,2,5-oxadiazol-3-yl)indazole-7-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-(1,2,5-oxadiazol-3-yl)indazole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2cnon2)cc2cnn(Cc3ccc4ccccc4c3)c12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-(1,2,5-oxadiazol-3-yl)indazole-7-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is IZVZBANSBCBUJP-SFHVURJKSA-N. The full InChI is InChI=1S/C30H23N5O4/c1-18(20-8-10-22(11-9-20)30(37)38)33-29(36)26-14-24(27-16-32-39-34-27)13-25-15-31-35(28(25)26)17-19-6-7-21-4-2-3-5-23(21)12-19/h2-16,18H,17H2,1H3,(H,33,36)(H,37,38)/t18-/m0/s1.

What are the key properties of 4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-(1,2,5-oxadiazol-3-yl)indazole-7-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-(1,2,5-oxadiazol-3-yl)indazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 517.55 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-(1,2,5-oxadiazol-3-yl)indazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176772489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).