1-[1-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea

C28H31N5O3 — CID 11397595

IUPAC1-[1-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea
SMILESCOC[C@@H]1CCCN1CCn1ncc2cc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)ccc21
InChIInChI=1S/C28H31N5O3/c1-35-20-24-6-5-15-32(24)16-17-33-27-14-11-23(18-21(27)19-29-33)31-28(34)30-22-9-12-26(13-10-22)36-25-7-3-2-4-8-25/h2-4,7-14,18-19,24H,5-6,15-17,20H2,1H3,(H2,30,31,34)/t24-/m0/s1
InChIKeyXQPIUMZQPPLXSB-DEOSSOPVSA-N
MW485.59 g/mol
LogP5.58
Rot. Bonds9

About 1-[1-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea

1-[1-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea (PubChem CID 11397595) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-[1-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea
PubChem CID11397595
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name1-[1-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea
SMILESCOC[C@@H]1CCCN1CCn1ncc2cc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)ccc21
InChIInChI=1S/C28H31N5O3/c1-35-20-24-6-5-15-32(24)16-17-33-27-14-11-23(18-21(27)19-29-33)31-28(34)30-22-9-12-26(13-10-22)36-25-7-3-2-4-8-25/h2-4,7-14,18-19,24H,5-6,15-17,20H2,1H3,(H2,30,31,34)/t24-/m0/s1
InChIKeyXQPIUMZQPPLXSB-DEOSSOPVSA-N
XLogP5.58
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea?
The IUPAC name of 1-[1-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea (CID 11397595) is 1-[1-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea.
What is the SMILES notation for 1-[1-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea?
The canonical SMILES for 1-[1-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea is COC[C@@H]1CCCN1CCn1ncc2cc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)ccc21.
What is the InChIKey of 1-[1-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea?
The InChIKey is XQPIUMZQPPLXSB-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-35-20-24-6-5-15-32(24)16-17-33-27-14-11-23(18-21(27)19-29-33)31-28(34)30-22-9-12-26(13-10-22)36-25-7-3-2-4-8-25/h2-4,7-14,18-19,24H,5-6,15-17,20H2,1H3,(H2,30,31,34)/t24-/m0/s1.
What are the key properties of 1-[1-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea?
1-[1-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea has a molecular weight of 485.59 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 11397595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).