1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-(2-bromophenyl)urea

C21H18BrN5O — CID 87073652

IUPAC1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-(2-bromophenyl)urea
SMILES[2H]C([2H])(c1ccnc(N)c1)n1ccc2c(NC(=O)Nc3ccccc3Br)cccc21
InChIInChI=1S/C21H18BrN5O/c22-16-4-1-2-5-18(16)26-21(28)25-17-6-3-7-19-15(17)9-11-27(19)13-14-8-10-24-20(23)12-14/h1-12H,13H2,(H2,23,24)(H2,25,26,28)/i13D2
InChIKeyRDDBKZUJHZBKFA-KLTYLHELSA-N
MW438.33 g/mol
LogP5.07
Rot. Bonds4

About 1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-(2-bromophenyl)urea

1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-(2-bromophenyl)urea (PubChem CID 87073652) has the molecular formula C21H18BrN5O and a molecular weight of 438.33 g/mol. Its IUPAC name is 1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-(2-bromophenyl)urea.

Molecular Properties

Compound Name1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-(2-bromophenyl)urea
PubChem CID87073652
Molecular FormulaC21H18BrN5O
Molecular Weight438.33 g/mol
Exact Mass437.08
IUPAC Name1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-(2-bromophenyl)urea
SMILES[2H]C([2H])(c1ccnc(N)c1)n1ccc2c(NC(=O)Nc3ccccc3Br)cccc21
InChIInChI=1S/C21H18BrN5O/c22-16-4-1-2-5-18(16)26-21(28)25-17-6-3-7-19-15(17)9-11-27(19)13-14-8-10-24-20(23)12-14/h1-12H,13H2,(H2,23,24)(H2,25,26,28)/i13D2
InChIKeyRDDBKZUJHZBKFA-KLTYLHELSA-N
XLogP5.07
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-(2-bromophenyl)urea?
The IUPAC name of 1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-(2-bromophenyl)urea (CID 87073652) is 1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-(2-bromophenyl)urea.
What is the SMILES notation for 1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-(2-bromophenyl)urea?
The canonical SMILES for 1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-(2-bromophenyl)urea is [2H]C([2H])(c1ccnc(N)c1)n1ccc2c(NC(=O)Nc3ccccc3Br)cccc21.
What is the InChIKey of 1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-(2-bromophenyl)urea?
The InChIKey is RDDBKZUJHZBKFA-KLTYLHELSA-N. The full InChI is InChI=1S/C21H18BrN5O/c22-16-4-1-2-5-18(16)26-21(28)25-17-6-3-7-19-15(17)9-11-27(19)13-14-8-10-24-20(23)12-14/h1-12H,13H2,(H2,23,24)(H2,25,26,28)/i13D2.
What are the key properties of 1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-(2-bromophenyl)urea?
1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-(2-bromophenyl)urea has a molecular weight of 438.33 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-(2-bromophenyl)urea is sourced from PubChem (CID 87073652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).