benzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanol

C29H34N2O4 — CID 3077193

IUPACbenzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanol
SMILESCC(C)(C)NCCCOc1ccccc1C(O)c1cccc2[nH]ccc12.O=C(O)c1ccccc1
InChIInChI=1S/C22H28N2O2.C7H6O2/c1-22(2,3)24-13-7-15-26-20-11-5-4-8-18(20)21(25)17-9-6-10-19-16(17)12-14-23-19;8-7(9)6-4-2-1-3-5-6/h4-6,8-12,14,21,23-25H,7,13,15H2,1-3H3;1-5H,(H,8,9)
InChIKeyWURKBHRVJGWPQO-UHFFFAOYSA-N
MW474.60 g/mol
LogP5.79
Rot. Bonds8

About benzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanol

benzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanol (PubChem CID 3077193) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is benzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanol.

Molecular Properties

Compound Namebenzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanol
PubChem CID3077193
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Namebenzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanol
SMILESCC(C)(C)NCCCOc1ccccc1C(O)c1cccc2[nH]ccc12.O=C(O)c1ccccc1
InChIInChI=1S/C22H28N2O2.C7H6O2/c1-22(2,3)24-13-7-15-26-20-11-5-4-8-18(20)21(25)17-9-6-10-19-16(17)12-14-23-19;8-7(9)6-4-2-1-3-5-6/h4-6,8-12,14,21,23-25H,7,13,15H2,1-3H3;1-5H,(H,8,9)
InChIKeyWURKBHRVJGWPQO-UHFFFAOYSA-N
XLogP5.79
TPSA94.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanol?
The IUPAC name of benzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanol (CID 3077193) is benzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanol.
What is the SMILES notation for benzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanol?
The canonical SMILES for benzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanol is CC(C)(C)NCCCOc1ccccc1C(O)c1cccc2[nH]ccc12.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanol?
The InChIKey is WURKBHRVJGWPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2.C7H6O2/c1-22(2,3)24-13-7-15-26-20-11-5-4-8-18(20)21(25)17-9-6-10-19-16(17)12-14-23-19;8-7(9)6-4-2-1-3-5-6/h4-6,8-12,14,21,23-25H,7,13,15H2,1-3H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanol?
benzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanol has a molecular weight of 474.60 g/mol, XLogP of 5.79, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanol is sourced from PubChem (CID 3077193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).