1-[4-[3-amino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea

C27H28N6O3 — CID 11340683

IUPAC1-[4-[3-amino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN4CCCC4=O)c4[nH]nc(N)c34)cc2)c1
InChIInChI=1S/C27H28N6O3/c1-17-4-2-5-20(16-17)30-27(35)29-19-9-7-18(8-10-19)21-11-12-22(25-24(21)26(28)32-31-25)36-15-14-33-13-3-6-23(33)34/h2,4-5,7-12,16H,3,6,13-15H2,1H3,(H3,28,31,32)(H2,29,30,35)
InChIKeyLXNNTWRSZCNLBX-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.77
Rot. Bonds7

About 1-[4-[3-amino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea

1-[4-[3-amino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 11340683) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-[4-[3-amino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[3-amino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea
PubChem CID11340683
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name1-[4-[3-amino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN4CCCC4=O)c4[nH]nc(N)c34)cc2)c1
InChIInChI=1S/C27H28N6O3/c1-17-4-2-5-20(16-17)30-27(35)29-19-9-7-18(8-10-19)21-11-12-22(25-24(21)26(28)32-31-25)36-15-14-33-13-3-6-23(33)34/h2,4-5,7-12,16H,3,6,13-15H2,1H3,(H3,28,31,32)(H2,29,30,35)
InChIKeyLXNNTWRSZCNLBX-UHFFFAOYSA-N
XLogP4.77
TPSA125.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-[3-amino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea (CID 11340683) is 1-[4-[3-amino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-[3-amino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-[3-amino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN4CCCC4=O)c4[nH]nc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-[3-amino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is LXNNTWRSZCNLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-17-4-2-5-20(16-17)30-27(35)29-19-9-7-18(8-10-19)21-11-12-22(25-24(21)26(28)32-31-25)36-15-14-33-13-3-6-23(33)34/h2,4-5,7-12,16H,3,6,13-15H2,1H3,(H3,28,31,32)(H2,29,30,35).
What are the key properties of 1-[4-[3-amino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea?
1-[4-[3-amino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 484.56 g/mol, XLogP of 4.77, 7 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-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 11340683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).