5-(4-tert-butylphenyl)-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride

C32H39ClN2O5 — CID 173086281

About 5-(4-tert-butylphenyl)-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride

5-(4-tert-butylphenyl)-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride (PubChem CID 173086281) has the molecular formula C32H39ClN2O5 and a molecular weight of 567.13 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 5-(4-tert-butylphenyl)-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride
• PubChem CID: 173086281
• Molecular Formula: C32H39ClN2O5
• Molecular Weight: 567.13 g/mol
• Exact Mass: 566.25
• IUPAC Name: 5-(4-tert-butylphenyl)-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride
• SMILES: CC(C)Oc1ccc(-n2c(C(=O)O)c(CNC(CO)CO)c3cc(-c4ccc(C(C)(C)C)cc4)ccc32)cc1.Cl
• InChI: InChI=1S/C32H38N2O5.ClH/c1-20(2)39-26-13-11-25(12-14-26)34-29-15-8-22(21-6-9-23(10-7-21)32(3,4)5)16-27(29)28(30(34)31(37)38)17-33-24(18-35)19-36;/h6-16,20,24,33,35-36H,17-19H2,1-5H3,(H,37,38);1H
• InChIKey: ZKCXDZDJVYDWRF-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 103.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.13
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride?

The IUPAC name of 5-(4-tert-butylphenyl)-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride (CID 173086281) is 5-(4-tert-butylphenyl)-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride.

What is the SMILES notation for 5-(4-tert-butylphenyl)-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride?

The canonical SMILES for 5-(4-tert-butylphenyl)-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride is CC(C)Oc1ccc(-n2c(C(=O)O)c(CNC(CO)CO)c3cc(-c4ccc(C(C)(C)C)cc4)ccc32)cc1.Cl.

What is the InChIKey of 5-(4-tert-butylphenyl)-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride?

The InChIKey is ZKCXDZDJVYDWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O5.ClH/c1-20(2)39-26-13-11-25(12-14-26)34-29-15-8-22(21-6-9-23(10-7-21)32(3,4)5)16-27(29)28(30(34)31(37)38)17-33-24(18-35)19-36;/h6-16,20,24,33,35-36H,17-19H2,1-5H3,(H,37,38);1H.

What are the key properties of 5-(4-tert-butylphenyl)-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride?

5-(4-tert-butylphenyl)-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride has a molecular weight of 567.13 g/mol, XLogP of 5.95, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-tert-butylphenyl)-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 173086281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).