3-[5-bromo-3-(imidazol-1-ylmethyl)indol-1-yl]-N-pyridin-2-ylpropanamide

C20H18BrN5O — CID 23456684

IUPAC3-[5-bromo-3-(imidazol-1-ylmethyl)indol-1-yl]-N-pyridin-2-ylpropanamide
SMILESO=C(CCn1cc(Cn2ccnc2)c2cc(Br)ccc21)Nc1ccccn1
InChIInChI=1S/C20H18BrN5O/c21-16-4-5-18-17(11-16)15(12-25-10-8-22-14-25)13-26(18)9-6-20(27)24-19-3-1-2-7-23-19/h1-5,7-8,10-11,13-14H,6,9,12H2,(H,23,24,27)
InChIKeyHWXKZKRWYLMQBU-UHFFFAOYSA-N
MW424.30 g/mol
LogP4.07
Rot. Bonds6

About 3-[5-bromo-3-(imidazol-1-ylmethyl)indol-1-yl]-N-pyridin-2-ylpropanamide

3-[5-bromo-3-(imidazol-1-ylmethyl)indol-1-yl]-N-pyridin-2-ylpropanamide (PubChem CID 23456684) has the molecular formula C20H18BrN5O and a molecular weight of 424.30 g/mol. Its IUPAC name is 3-[5-bromo-3-(imidazol-1-ylmethyl)indol-1-yl]-N-pyridin-2-ylpropanamide.

Molecular Properties

Compound Name3-[5-bromo-3-(imidazol-1-ylmethyl)indol-1-yl]-N-pyridin-2-ylpropanamide
PubChem CID23456684
Molecular FormulaC20H18BrN5O
Molecular Weight424.30 g/mol
Exact Mass423.07
IUPAC Name3-[5-bromo-3-(imidazol-1-ylmethyl)indol-1-yl]-N-pyridin-2-ylpropanamide
SMILESO=C(CCn1cc(Cn2ccnc2)c2cc(Br)ccc21)Nc1ccccn1
InChIInChI=1S/C20H18BrN5O/c21-16-4-5-18-17(11-16)15(12-25-10-8-22-14-25)13-26(18)9-6-20(27)24-19-3-1-2-7-23-19/h1-5,7-8,10-11,13-14H,6,9,12H2,(H,23,24,27)
InChIKeyHWXKZKRWYLMQBU-UHFFFAOYSA-N
XLogP4.07
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-3-(imidazol-1-ylmethyl)indol-1-yl]-N-pyridin-2-ylpropanamide?
The IUPAC name of 3-[5-bromo-3-(imidazol-1-ylmethyl)indol-1-yl]-N-pyridin-2-ylpropanamide (CID 23456684) is 3-[5-bromo-3-(imidazol-1-ylmethyl)indol-1-yl]-N-pyridin-2-ylpropanamide.
What is the SMILES notation for 3-[5-bromo-3-(imidazol-1-ylmethyl)indol-1-yl]-N-pyridin-2-ylpropanamide?
The canonical SMILES for 3-[5-bromo-3-(imidazol-1-ylmethyl)indol-1-yl]-N-pyridin-2-ylpropanamide is O=C(CCn1cc(Cn2ccnc2)c2cc(Br)ccc21)Nc1ccccn1.
What is the InChIKey of 3-[5-bromo-3-(imidazol-1-ylmethyl)indol-1-yl]-N-pyridin-2-ylpropanamide?
The InChIKey is HWXKZKRWYLMQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O/c21-16-4-5-18-17(11-16)15(12-25-10-8-22-14-25)13-26(18)9-6-20(27)24-19-3-1-2-7-23-19/h1-5,7-8,10-11,13-14H,6,9,12H2,(H,23,24,27).
What are the key properties of 3-[5-bromo-3-(imidazol-1-ylmethyl)indol-1-yl]-N-pyridin-2-ylpropanamide?
3-[5-bromo-3-(imidazol-1-ylmethyl)indol-1-yl]-N-pyridin-2-ylpropanamide has a molecular weight of 424.30 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-3-(imidazol-1-ylmethyl)indol-1-yl]-N-pyridin-2-ylpropanamide is sourced from PubChem (CID 23456684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).