2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-3,4,5,6-tetrakis[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid

C63H58N4O20 — CID 158753372

About 2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-3,4,5,6-tetrakis[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid

2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-3,4,5,6-tetrakis[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid (PubChem CID 158753372) has the molecular formula C63H58N4O20 and a molecular weight of 1191.16 g/mol. Its IUPAC name is 2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-3,4,5,6-tetrakis[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-3,4,5,6-tetrakis[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid
• PubChem CID: 158753372
• Molecular Formula: C63H58N4O20
• Molecular Weight: 1191.16 g/mol
• Exact Mass: 1190.36
• IUPAC Name: 2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-3,4,5,6-tetrakis[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid
• SMILES: O=C(Cc1c[nH]c2ccccc12)OC1O[C@H](C(=O)O)[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H]1OC(=O)Cc1c[nH]c2ccccc12.O=C(O)CC1=CCc2ccccc21.O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C46H38N4O11.C11H10O2.C6H10O7/c51-37(17-25-21-47-33-13-5-1-9-29(25)33)57-41-42(58-38(52)18-26-22-48-34-14-6-2-10-30(26)34)44(59-39(53)19-27-23-49-35-15-7-3-11-31(27)35)46(61-43(41)45(55)56)60-40(54)20-28-24-50-36-16-8-4-12-32(28)36;12-11(13)7-9-6-5-8-3-1-2-4-10(8)9;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-16,21-24,41-44,46-50H,17-20H2,(H,55,56);1-4,6H,5,7H2,(H,12,13);1-4,6-9,12H,(H,10,11)/t41-,42-,43-,44+,46?;;1-,2-,3+,4-,6-/m0.0/s1
• InChIKey: INTIWZNEWXIVNS-BLXNZAAVSA-N
• XLogP: 4.94
• TPSA: 379.64 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.16
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-3,4,5,6-tetrakis[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid?

The IUPAC name of 2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-3,4,5,6-tetrakis[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid (CID 158753372) is 2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-3,4,5,6-tetrakis[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid.

What is the SMILES notation for 2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-3,4,5,6-tetrakis[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid?

The canonical SMILES for 2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-3,4,5,6-tetrakis[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid is O=C(Cc1c[nH]c2ccccc12)OC1O[C@H](C(=O)O)[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H]1OC(=O)Cc1c[nH]c2ccccc12.O=C(O)CC1=CCc2ccccc21.O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-3,4,5,6-tetrakis[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid?

The InChIKey is INTIWZNEWXIVNS-BLXNZAAVSA-N. The full InChI is InChI=1S/C46H38N4O11.C11H10O2.C6H10O7/c51-37(17-25-21-47-33-13-5-1-9-29(25)33)57-41-42(58-38(52)18-26-22-48-34-14-6-2-10-30(26)34)44(59-39(53)19-27-23-49-35-15-7-3-11-31(27)35)46(61-43(41)45(55)56)60-40(54)20-28-24-50-36-16-8-4-12-32(28)36;12-11(13)7-9-6-5-8-3-1-2-4-10(8)9;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-16,21-24,41-44,46-50H,17-20H2,(H,55,56);1-4,6H,5,7H2,(H,12,13);1-4,6-9,12H,(H,10,11)/t41-,42-,43-,44+,46?;;1-,2-,3+,4-,6-/m0.0/s1.

What are the key properties of 2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-3,4,5,6-tetrakis[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid?

2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-3,4,5,6-tetrakis[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid has a molecular weight of 1191.16 g/mol, XLogP of 4.94, 16 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-3,4,5,6-tetrakis[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 158753372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).