1-[5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2-pyridinyl]-3-phenylurea

C28H26N6O2 — CID 23646966

IUPAC1-[5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2-pyridinyl]-3-phenylurea
SMILESN[C@H](COc1cncc(-c2ccc(NC(=O)Nc3ccccc3)nc2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H26N6O2/c29-22(12-21-16-31-26-9-5-4-8-25(21)26)18-36-24-13-20(14-30-17-24)19-10-11-27(32-15-19)34-28(35)33-23-6-2-1-3-7-23/h1-11,13-17,22,31H,12,18,29H2,(H2,32,33,34,35)/t22-/m0/s1
InChIKeyUDZQOAWTKYWMCQ-QFIPXVFZSA-N
MW478.56 g/mol
LogP5.22
Rot. Bonds8

About 1-[5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2-pyridinyl]-3-phenylurea

1-[5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2-pyridinyl]-3-phenylurea (PubChem CID 23646966) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 1-[5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2-pyridinyl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2-pyridinyl]-3-phenylurea
PubChem CID23646966
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name1-[5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2-pyridinyl]-3-phenylurea
SMILESN[C@H](COc1cncc(-c2ccc(NC(=O)Nc3ccccc3)nc2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H26N6O2/c29-22(12-21-16-31-26-9-5-4-8-25(21)26)18-36-24-13-20(14-30-17-24)19-10-11-27(32-15-19)34-28(35)33-23-6-2-1-3-7-23/h1-11,13-17,22,31H,12,18,29H2,(H2,32,33,34,35)/t22-/m0/s1
InChIKeyUDZQOAWTKYWMCQ-QFIPXVFZSA-N
XLogP5.22
TPSA117.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2-pyridinyl]-3-phenylurea?
The IUPAC name of 1-[5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2-pyridinyl]-3-phenylurea (CID 23646966) is 1-[5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2-pyridinyl]-3-phenylurea.
What is the SMILES notation for 1-[5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2-pyridinyl]-3-phenylurea?
The canonical SMILES for 1-[5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2-pyridinyl]-3-phenylurea is N[C@H](COc1cncc(-c2ccc(NC(=O)Nc3ccccc3)nc2)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 1-[5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2-pyridinyl]-3-phenylurea?
The InChIKey is UDZQOAWTKYWMCQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H26N6O2/c29-22(12-21-16-31-26-9-5-4-8-25(21)26)18-36-24-13-20(14-30-17-24)19-10-11-27(32-15-19)34-28(35)33-23-6-2-1-3-7-23/h1-11,13-17,22,31H,12,18,29H2,(H2,32,33,34,35)/t22-/m0/s1.
What are the key properties of 1-[5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2-pyridinyl]-3-phenylurea?
1-[5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2-pyridinyl]-3-phenylurea has a molecular weight of 478.56 g/mol, XLogP of 5.22, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2-pyridinyl]-3-phenylurea is sourced from PubChem (CID 23646966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).