1-[2-[5-[2-[(2-chloro-4-pyridinyl)oxy]ethoxy]-1H-indol-3-yl]ethyl]-3-methylurea

C19H21ClN4O3 — CID 122698024

IUPAC1-[2-[5-[2-[(2-chloro-4-pyridinyl)oxy]ethoxy]-1H-indol-3-yl]ethyl]-3-methylurea
SMILESCNC(=O)NCCc1c[nH]c2ccc(OCCOc3ccnc(Cl)c3)cc12
InChIInChI=1S/C19H21ClN4O3/c1-21-19(25)23-6-4-13-12-24-17-3-2-14(10-16(13)17)26-8-9-27-15-5-7-22-18(20)11-15/h2-3,5,7,10-12,24H,4,6,8-9H2,1H3,(H2,21,23,25)
InChIKeyMWGWESTXNYKYNX-UHFFFAOYSA-N
MW388.86 g/mol
LogP3.15
Rot. Bonds8

About 1-[2-[5-[2-[(2-chloro-4-pyridinyl)oxy]ethoxy]-1H-indol-3-yl]ethyl]-3-methylurea

1-[2-[5-[2-[(2-chloro-4-pyridinyl)oxy]ethoxy]-1H-indol-3-yl]ethyl]-3-methylurea (PubChem CID 122698024) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is 1-[2-[5-[2-[(2-chloro-4-pyridinyl)oxy]ethoxy]-1H-indol-3-yl]ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[5-[2-[(2-chloro-4-pyridinyl)oxy]ethoxy]-1H-indol-3-yl]ethyl]-3-methylurea
PubChem CID122698024
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name1-[2-[5-[2-[(2-chloro-4-pyridinyl)oxy]ethoxy]-1H-indol-3-yl]ethyl]-3-methylurea
SMILESCNC(=O)NCCc1c[nH]c2ccc(OCCOc3ccnc(Cl)c3)cc12
InChIInChI=1S/C19H21ClN4O3/c1-21-19(25)23-6-4-13-12-24-17-3-2-14(10-16(13)17)26-8-9-27-15-5-7-22-18(20)11-15/h2-3,5,7,10-12,24H,4,6,8-9H2,1H3,(H2,21,23,25)
InChIKeyMWGWESTXNYKYNX-UHFFFAOYSA-N
XLogP3.15
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[5-(2-pyrazin-2-yloxyethoxy)-1H-indol-3-yl]ethyl]acetamide
CID 122684754
4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl]oxy]butanoic acid
CID 177224791
5-hydroxy-N-[2-(5-propoxy-1H-indol-3-yl)ethyl]pyrimidine-2-carboxamide
CID 167870343
N-[2-[7-[4-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide
CID 46888491
tert-butyl N-[2-(5-prop-2-enoxy-1H-indol-3-yl)ethyl]carbamate
CID 57379273
15-(5-octoxy-1H-indol-3-yl)-N-[2-(5-octoxy-1H-indol-3-yl)ethyl]-12-oxopentadecanamide
CID 160629194
potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
CID 174776187
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-methoxypropanamide
CID 124607872
1-benzyl-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
CID 18947306
1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-propan-2-ylphenyl)urea
CID 23605243
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-propan-2-ylurea
CID 113083690
N-methyl-2-(5-phenylmethoxy-1H-indol-3-yl)ethanamine;oxalic acid
CID 25021298

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[2-[(2-chloro-4-pyridinyl)oxy]ethoxy]-1H-indol-3-yl]ethyl]-3-methylurea?
The IUPAC name of 1-[2-[5-[2-[(2-chloro-4-pyridinyl)oxy]ethoxy]-1H-indol-3-yl]ethyl]-3-methylurea (CID 122698024) is 1-[2-[5-[2-[(2-chloro-4-pyridinyl)oxy]ethoxy]-1H-indol-3-yl]ethyl]-3-methylurea.
What is the SMILES notation for 1-[2-[5-[2-[(2-chloro-4-pyridinyl)oxy]ethoxy]-1H-indol-3-yl]ethyl]-3-methylurea?
The canonical SMILES for 1-[2-[5-[2-[(2-chloro-4-pyridinyl)oxy]ethoxy]-1H-indol-3-yl]ethyl]-3-methylurea is CNC(=O)NCCc1c[nH]c2ccc(OCCOc3ccnc(Cl)c3)cc12.
What is the InChIKey of 1-[2-[5-[2-[(2-chloro-4-pyridinyl)oxy]ethoxy]-1H-indol-3-yl]ethyl]-3-methylurea?
The InChIKey is MWGWESTXNYKYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-21-19(25)23-6-4-13-12-24-17-3-2-14(10-16(13)17)26-8-9-27-15-5-7-22-18(20)11-15/h2-3,5,7,10-12,24H,4,6,8-9H2,1H3,(H2,21,23,25).
What are the key properties of 1-[2-[5-[2-[(2-chloro-4-pyridinyl)oxy]ethoxy]-1H-indol-3-yl]ethyl]-3-methylurea?
1-[2-[5-[2-[(2-chloro-4-pyridinyl)oxy]ethoxy]-1H-indol-3-yl]ethyl]-3-methylurea has a molecular weight of 388.86 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[2-[(2-chloro-4-pyridinyl)oxy]ethoxy]-1H-indol-3-yl]ethyl]-3-methylurea is sourced from PubChem (CID 122698024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).