1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea

C23H24N4O4 — CID 108873798

IUPAC1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
SMILESCOCCCN1C(=O)c2ccc(NC(=O)NCCc3c[nH]c4ccccc34)cc2C1=O
InChIInChI=1S/C23H24N4O4/c1-31-12-4-11-27-21(28)18-8-7-16(13-19(18)22(27)29)26-23(30)24-10-9-15-14-25-20-6-3-2-5-17(15)20/h2-3,5-8,13-14,25H,4,9-12H2,1H3,(H2,24,26,30)
InChIKeyCCNJMLDGIRHWQA-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.16
Rot. Bonds8

About 1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea

1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea (PubChem CID 108873798) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
PubChem CID108873798
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
SMILESCOCCCN1C(=O)c2ccc(NC(=O)NCCc3c[nH]c4ccccc34)cc2C1=O
InChIInChI=1S/C23H24N4O4/c1-31-12-4-11-27-21(28)18-8-7-16(13-19(18)22(27)29)26-23(30)24-10-9-15-14-25-20-6-3-2-5-17(15)20/h2-3,5-8,13-14,25H,4,9-12H2,1H3,(H2,24,26,30)
InChIKeyCCNJMLDGIRHWQA-UHFFFAOYSA-N
XLogP3.16
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[3-[2-(1H-indol-3-yl)ethylcarbamoylamino]phenyl]carbamate
CID 51118943
1-[(3-fluorophenyl)methyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873851
2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxo-N-(3-propan-2-yloxypropyl)isoindole-5-carboxamide
CID 29128923
2-[3-(1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906585
1-(2,2-diethoxyethyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873877
1-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea
CID 108871937
1-(4-ethoxy-3-fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 166188124
N-[3-[2-(1H-indol-3-yl)ethylcarbamoylamino]-4-methoxyphenyl]acetamide
CID 55695694
1-[2-(1H-indol-3-yl)ethyl]-3-(methoxymethyl)urea
CID 110675938
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111826736
1-(2,3-dimethylquinoxalin-6-yl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108885678
1-(2-cyanophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873547

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea (CID 108873798) is 1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea is COCCCN1C(=O)c2ccc(NC(=O)NCCc3c[nH]c4ccccc34)cc2C1=O.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea?
The InChIKey is CCNJMLDGIRHWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-31-12-4-11-27-21(28)18-8-7-16(13-19(18)22(27)29)26-23(30)24-10-9-15-14-25-20-6-3-2-5-17(15)20/h2-3,5-8,13-14,25H,4,9-12H2,1H3,(H2,24,26,30).
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea?
1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea has a molecular weight of 420.47 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea is sourced from PubChem (CID 108873798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).