1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[1-(3-methoxy-4-propoxyphenyl)ethyl]urea

C24H31N3O4 — CID 86892977

IUPAC1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[1-(3-methoxy-4-propoxyphenyl)ethyl]urea
SMILESCCCOc1ccc(C(C)NC(=O)NC(CO)Cc2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C24H31N3O4/c1-4-11-31-22-10-9-17(13-23(22)30-3)16(2)26-24(29)27-19(15-28)12-18-14-25-21-8-6-5-7-20(18)21/h5-10,13-14,16,19,25,28H,4,11-12,15H2,1-3H3,(H2,26,27,29)
InChIKeyISNZQEPQVGRSNN-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.93
Rot. Bonds10

About 1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[1-(3-methoxy-4-propoxyphenyl)ethyl]urea

1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[1-(3-methoxy-4-propoxyphenyl)ethyl]urea (PubChem CID 86892977) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[1-(3-methoxy-4-propoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[1-(3-methoxy-4-propoxyphenyl)ethyl]urea
PubChem CID86892977
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[1-(3-methoxy-4-propoxyphenyl)ethyl]urea
SMILESCCCOc1ccc(C(C)NC(=O)NC(CO)Cc2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C24H31N3O4/c1-4-11-31-22-10-9-17(13-23(22)30-3)16(2)26-24(29)27-19(15-28)12-18-14-25-21-8-6-5-7-20(18)21/h5-10,13-14,16,19,25,28H,4,11-12,15H2,1-3H3,(H2,26,27,29)
InChIKeyISNZQEPQVGRSNN-UHFFFAOYSA-N
XLogP3.93
TPSA95.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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-[1-(3-methoxy-4-propoxyphenyl)ethyl]urea?
The IUPAC name of 1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[1-(3-methoxy-4-propoxyphenyl)ethyl]urea (CID 86892977) is 1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[1-(3-methoxy-4-propoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[1-(3-methoxy-4-propoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[1-(3-methoxy-4-propoxyphenyl)ethyl]urea is CCCOc1ccc(C(C)NC(=O)NC(CO)Cc2c[nH]c3ccccc23)cc1OC.
What is the InChIKey of 1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[1-(3-methoxy-4-propoxyphenyl)ethyl]urea?
The InChIKey is ISNZQEPQVGRSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-4-11-31-22-10-9-17(13-23(22)30-3)16(2)26-24(29)27-19(15-28)12-18-14-25-21-8-6-5-7-20(18)21/h5-10,13-14,16,19,25,28H,4,11-12,15H2,1-3H3,(H2,26,27,29).
What are the key properties of 1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[1-(3-methoxy-4-propoxyphenyl)ethyl]urea?
1-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[1-(3-methoxy-4-propoxyphenyl)ethyl]urea has a molecular weight of 425.53 g/mol, XLogP of 3.93, 10 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-[1-(3-methoxy-4-propoxyphenyl)ethyl]urea is sourced from PubChem (CID 86892977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).