but-2-enedioic acid;1-[2-[3-(1H-indol-4-yl)propyl]phenoxy]-3-(propylamino)propan-2-ol

C27H34N2O6 — CID 53446663

IUPACbut-2-enedioic acid;1-[2-[3-(1H-indol-4-yl)propyl]phenoxy]-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)COc1ccccc1CCCc1cccc2[nH]ccc12.O=C(O)C=CC(=O)O
InChIInChI=1S/C23H30N2O2.C4H4O4/c1-2-14-24-16-20(26)17-27-23-12-4-3-7-19(23)10-5-8-18-9-6-11-22-21(18)13-15-25-22;5-3(6)1-2-4(7)8/h3-4,6-7,9,11-13,15,20,24-26H,2,5,8,10,14,16-17H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyRWUPVUBXGBSYEC-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.79
Rot. Bonds13

About but-2-enedioic acid;1-[2-[3-(1H-indol-4-yl)propyl]phenoxy]-3-(propylamino)propan-2-ol

but-2-enedioic acid;1-[2-[3-(1H-indol-4-yl)propyl]phenoxy]-3-(propylamino)propan-2-ol (PubChem CID 53446663) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is but-2-enedioic acid;1-[2-[3-(1H-indol-4-yl)propyl]phenoxy]-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Namebut-2-enedioic acid;1-[2-[3-(1H-indol-4-yl)propyl]phenoxy]-3-(propylamino)propan-2-ol
PubChem CID53446663
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Namebut-2-enedioic acid;1-[2-[3-(1H-indol-4-yl)propyl]phenoxy]-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)COc1ccccc1CCCc1cccc2[nH]ccc12.O=C(O)C=CC(=O)O
InChIInChI=1S/C23H30N2O2.C4H4O4/c1-2-14-24-16-20(26)17-27-23-12-4-3-7-19(23)10-5-8-18-9-6-11-22-21(18)13-15-25-22;5-3(6)1-2-4(7)8/h3-4,6-7,9,11-13,15,20,24-26H,2,5,8,10,14,16-17H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyRWUPVUBXGBSYEC-UHFFFAOYSA-N
XLogP3.79
TPSA131.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-[2-[3-(1H-indol-4-yl)propyl]phenoxy]-3-(propylamino)propan-2-ol?
The IUPAC name of but-2-enedioic acid;1-[2-[3-(1H-indol-4-yl)propyl]phenoxy]-3-(propylamino)propan-2-ol (CID 53446663) is but-2-enedioic acid;1-[2-[3-(1H-indol-4-yl)propyl]phenoxy]-3-(propylamino)propan-2-ol.
What is the SMILES notation for but-2-enedioic acid;1-[2-[3-(1H-indol-4-yl)propyl]phenoxy]-3-(propylamino)propan-2-ol?
The canonical SMILES for but-2-enedioic acid;1-[2-[3-(1H-indol-4-yl)propyl]phenoxy]-3-(propylamino)propan-2-ol is CCCNCC(O)COc1ccccc1CCCc1cccc2[nH]ccc12.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-[2-[3-(1H-indol-4-yl)propyl]phenoxy]-3-(propylamino)propan-2-ol?
The InChIKey is RWUPVUBXGBSYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2.C4H4O4/c1-2-14-24-16-20(26)17-27-23-12-4-3-7-19(23)10-5-8-18-9-6-11-22-21(18)13-15-25-22;5-3(6)1-2-4(7)8/h3-4,6-7,9,11-13,15,20,24-26H,2,5,8,10,14,16-17H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-[2-[3-(1H-indol-4-yl)propyl]phenoxy]-3-(propylamino)propan-2-ol?
but-2-enedioic acid;1-[2-[3-(1H-indol-4-yl)propyl]phenoxy]-3-(propylamino)propan-2-ol has a molecular weight of 482.58 g/mol, XLogP of 3.79, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-[2-[3-(1H-indol-4-yl)propyl]phenoxy]-3-(propylamino)propan-2-ol is sourced from PubChem (CID 53446663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).