1-[2-[3-(2-methylpyrrolidin-1-yl)propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea

C28H31N5O2 — CID 11178867

IUPAC1-[2-[3-(2-methylpyrrolidin-1-yl)propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea
SMILESCC1CCCN1CCCn1cc2ccc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2n1
InChIInChI=1S/C28H31N5O2/c1-21-7-5-16-32(21)17-6-18-33-20-22-10-11-24(19-27(22)31-33)30-28(34)29-23-12-14-26(15-13-23)35-25-8-3-2-4-9-25/h2-4,8-15,19-21H,5-7,16-18H2,1H3,(H2,29,30,34)
InChIKeyKHUPNLQGJGFYRH-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.35
Rot. Bonds8

About 1-[2-[3-(2-methylpyrrolidin-1-yl)propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea

1-[2-[3-(2-methylpyrrolidin-1-yl)propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea (PubChem CID 11178867) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-[2-[3-(2-methylpyrrolidin-1-yl)propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-[3-(2-methylpyrrolidin-1-yl)propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea
PubChem CID11178867
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name1-[2-[3-(2-methylpyrrolidin-1-yl)propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea
SMILESCC1CCCN1CCCn1cc2ccc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2n1
InChIInChI=1S/C28H31N5O2/c1-21-7-5-16-32(21)17-6-18-33-20-22-10-11-24(19-27(22)31-33)30-28(34)29-23-12-14-26(15-13-23)35-25-8-3-2-4-9-25/h2-4,8-15,19-21H,5-7,16-18H2,1H3,(H2,29,30,34)
InChIKeyKHUPNLQGJGFYRH-UHFFFAOYSA-N
XLogP6.35
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea
CID 11249049
1-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea
CID 11454231
1-[2-[2-(4-hydroxypiperidin-1-yl)ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea
CID 11248433
1-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-3-(4-phenoxyphenyl)urea
CID 12972944
1-[2-[(4-hydroxypiperidin-1-yl)methyl]-1-methylindol-5-yl]-3-(4-phenoxyphenyl)urea
CID 59114406
3-(3-methylpiperidin-1-yl)-N-(4-phenoxyphenyl)propanamide
CID 109032975
1-[1-methyl-2-[(4-phenylpiperidin-1-yl)methyl]indol-5-yl]-3-(4-phenoxyphenyl)urea
CID 59114396
1-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[4-[[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 124924200
1-(4-aminophenyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 43468974
1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidine-2-carboxamide
CID 91807695
N-(3-aminophenyl)-4-(2-methylpyrrolidin-1-yl)butanamide
CID 54881953
1-(3-methylphenyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 51244180

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(2-methylpyrrolidin-1-yl)propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea?
The IUPAC name of 1-[2-[3-(2-methylpyrrolidin-1-yl)propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea (CID 11178867) is 1-[2-[3-(2-methylpyrrolidin-1-yl)propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea.
What is the SMILES notation for 1-[2-[3-(2-methylpyrrolidin-1-yl)propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea?
The canonical SMILES for 1-[2-[3-(2-methylpyrrolidin-1-yl)propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea is CC1CCCN1CCCn1cc2ccc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2n1.
What is the InChIKey of 1-[2-[3-(2-methylpyrrolidin-1-yl)propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea?
The InChIKey is KHUPNLQGJGFYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-21-7-5-16-32(21)17-6-18-33-20-22-10-11-24(19-27(22)31-33)30-28(34)29-23-12-14-26(15-13-23)35-25-8-3-2-4-9-25/h2-4,8-15,19-21H,5-7,16-18H2,1H3,(H2,29,30,34).
What are the key properties of 1-[2-[3-(2-methylpyrrolidin-1-yl)propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea?
1-[2-[3-(2-methylpyrrolidin-1-yl)propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea has a molecular weight of 469.59 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(2-methylpyrrolidin-1-yl)propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 11178867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).