1-[4-[3-amino-7-(3-pyrrol-1-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea

C28H28N6O2 — CID 66681904

IUPAC1-[4-[3-amino-7-(3-pyrrol-1-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCCn4cccc4)c4[nH]nc(N)c34)cc2)c1
InChIInChI=1S/C28H28N6O2/c1-19-6-4-7-22(18-19)31-28(35)30-21-10-8-20(9-11-21)23-12-13-24(26-25(23)27(29)33-32-26)36-17-5-16-34-14-2-3-15-34/h2-4,6-15,18H,5,16-17H2,1H3,(H3,29,32,33)(H2,30,31,35)
InChIKeyKNCGDIDGRPOINS-UHFFFAOYSA-N
MW480.57 g/mol
LogP6.04
Rot. Bonds8

About 1-[4-[3-amino-7-(3-pyrrol-1-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea

1-[4-[3-amino-7-(3-pyrrol-1-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 66681904) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-[4-[3-amino-7-(3-pyrrol-1-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[3-amino-7-(3-pyrrol-1-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea
PubChem CID66681904
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name1-[4-[3-amino-7-(3-pyrrol-1-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCCn4cccc4)c4[nH]nc(N)c34)cc2)c1
InChIInChI=1S/C28H28N6O2/c1-19-6-4-7-22(18-19)31-28(35)30-21-10-8-20(9-11-21)23-12-13-24(26-25(23)27(29)33-32-26)36-17-5-16-34-14-2-3-15-34/h2-4,6-15,18H,5,16-17H2,1H3,(H3,29,32,33)(H2,30,31,35)
InChIKeyKNCGDIDGRPOINS-UHFFFAOYSA-N
XLogP6.04
TPSA109.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-7-(3-pyrrol-1-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-[3-amino-7-(3-pyrrol-1-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea (CID 66681904) is 1-[4-[3-amino-7-(3-pyrrol-1-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-[3-amino-7-(3-pyrrol-1-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-[3-amino-7-(3-pyrrol-1-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCCn4cccc4)c4[nH]nc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-[3-amino-7-(3-pyrrol-1-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is KNCGDIDGRPOINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-19-6-4-7-22(18-19)31-28(35)30-21-10-8-20(9-11-21)23-12-13-24(26-25(23)27(29)33-32-26)36-17-5-16-34-14-2-3-15-34/h2-4,6-15,18H,5,16-17H2,1H3,(H3,29,32,33)(H2,30,31,35).
What are the key properties of 1-[4-[3-amino-7-(3-pyrrol-1-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea?
1-[4-[3-amino-7-(3-pyrrol-1-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 480.57 g/mol, XLogP of 6.04, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-amino-7-(3-pyrrol-1-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 66681904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).