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

C29H32N2O4 — CID 3077189

IUPACbenzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanone
SMILESCC(C)(C)NCCCOc1ccccc1C(=O)c1cccc2[nH]ccc12.O=C(O)c1ccccc1
InChIInChI=1S/C22H26N2O2.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/h4-6,8-12,14,23-24H,7,13,15H2,1-3H3;1-5H,(H,8,9)
InChIKeyMDXIUZWZJMZYSQ-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.94
Rot. Bonds8

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

benzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanone (PubChem CID 3077189) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is benzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanone.

Molecular Properties

Compound Namebenzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanone
PubChem CID3077189
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Namebenzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanone
SMILESCC(C)(C)NCCCOc1ccccc1C(=O)c1cccc2[nH]ccc12.O=C(O)c1ccccc1
InChIInChI=1S/C22H26N2O2.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/h4-6,8-12,14,23-24H,7,13,15H2,1-3H3;1-5H,(H,8,9)
InChIKeyMDXIUZWZJMZYSQ-UHFFFAOYSA-N
XLogP5.94
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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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)methanone?
The IUPAC name of benzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanone (CID 3077189) is benzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanone.
What is the SMILES notation for benzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanone?
The canonical SMILES for benzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanone 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)methanone?
The InChIKey is MDXIUZWZJMZYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2.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/h4-6,8-12,14,23-24H,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)methanone?
benzoic acid;[2-[3-(tert-butylamino)propoxy]phenyl]-(1H-indol-4-yl)methanone has a molecular weight of 472.59 g/mol, XLogP of 5.94, 8 rotatable bonds, 3 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)methanone is sourced from PubChem (CID 3077189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).