1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea

C23H25N3O4 — CID 86893059

IUPAC1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea
SMILESC#CCOc1cc(CNC(=O)NC(CO)Cc2c[nH]c3ccccc23)ccc1OC
InChIInChI=1S/C23H25N3O4/c1-3-10-30-22-11-16(8-9-21(22)29-2)13-25-23(28)26-18(15-27)12-17-14-24-20-7-5-4-6-19(17)20/h1,4-9,11,14,18,24,27H,10,12-13,15H2,2H3,(H2,25,26,28)
InChIKeyZVEXBRYTXUSLQX-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.59
Rot. Bonds9

About 1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea

1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea (PubChem CID 86893059) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea
PubChem CID86893059
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea
SMILESC#CCOc1cc(CNC(=O)NC(CO)Cc2c[nH]c3ccccc23)ccc1OC
InChIInChI=1S/C23H25N3O4/c1-3-10-30-22-11-16(8-9-21(22)29-2)13-25-23(28)26-18(15-27)12-17-14-24-20-7-5-4-6-19(17)20/h1,4-9,11,14,18,24,27H,10,12-13,15H2,2H3,(H2,25,26,28)
InChIKeyZVEXBRYTXUSLQX-UHFFFAOYSA-N
XLogP2.59
TPSA95.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea?
The IUPAC name of 1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea (CID 86893059) is 1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea?
The canonical SMILES for 1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea is C#CCOc1cc(CNC(=O)NC(CO)Cc2c[nH]c3ccccc23)ccc1OC.
What is the InChIKey of 1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea?
The InChIKey is ZVEXBRYTXUSLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-3-10-30-22-11-16(8-9-21(22)29-2)13-25-23(28)26-18(15-27)12-17-14-24-20-7-5-4-6-19(17)20/h1,4-9,11,14,18,24,27H,10,12-13,15H2,2H3,(H2,25,26,28).
What are the key properties of 1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea?
1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea has a molecular weight of 407.47 g/mol, XLogP of 2.59, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea is sourced from PubChem (CID 86893059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).