N-[(3-bromo-5-methoxy-1H-indol-7-yl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine

C19H21BrN6O — CID 10432767

IUPACN-[(3-bromo-5-methoxy-1H-indol-7-yl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
SMILESCOc1cc(CNCCCNc2nc3ncccc3[nH]2)c2[nH]cc(Br)c2c1
InChIInChI=1S/C19H21BrN6O/c1-27-13-8-12(17-14(9-13)15(20)11-24-17)10-21-5-3-7-23-19-25-16-4-2-6-22-18(16)26-19/h2,4,6,8-9,11,21,24H,3,5,7,10H2,1H3,(H2,22,23,25,26)
InChIKeyNTTWATCHDBYZFE-UHFFFAOYSA-N
MW429.32 g/mol
LogP3.80
Rot. Bonds8

About N-[(3-bromo-5-methoxy-1H-indol-7-yl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine

N-[(3-bromo-5-methoxy-1H-indol-7-yl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine (PubChem CID 10432767) has the molecular formula C19H21BrN6O and a molecular weight of 429.32 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-1H-indol-7-yl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-1H-indol-7-yl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
PubChem CID10432767
Molecular FormulaC19H21BrN6O
Molecular Weight429.32 g/mol
Exact Mass428.10
IUPAC NameN-[(3-bromo-5-methoxy-1H-indol-7-yl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
SMILESCOc1cc(CNCCCNc2nc3ncccc3[nH]2)c2[nH]cc(Br)c2c1
InChIInChI=1S/C19H21BrN6O/c1-27-13-8-12(17-14(9-13)15(20)11-24-17)10-21-5-3-7-23-19-25-16-4-2-6-22-18(16)26-19/h2,4,6,8-9,11,21,24H,3,5,7,10H2,1H3,(H2,22,23,25,26)
InChIKeyNTTWATCHDBYZFE-UHFFFAOYSA-N
XLogP3.80
TPSA90.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-1H-indol-7-yl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine?
The IUPAC name of N-[(3-bromo-5-methoxy-1H-indol-7-yl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine (CID 10432767) is N-[(3-bromo-5-methoxy-1H-indol-7-yl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine.
What is the SMILES notation for N-[(3-bromo-5-methoxy-1H-indol-7-yl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine?
The canonical SMILES for N-[(3-bromo-5-methoxy-1H-indol-7-yl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine is COc1cc(CNCCCNc2nc3ncccc3[nH]2)c2[nH]cc(Br)c2c1.
What is the InChIKey of N-[(3-bromo-5-methoxy-1H-indol-7-yl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine?
The InChIKey is NTTWATCHDBYZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6O/c1-27-13-8-12(17-14(9-13)15(20)11-24-17)10-21-5-3-7-23-19-25-16-4-2-6-22-18(16)26-19/h2,4,6,8-9,11,21,24H,3,5,7,10H2,1H3,(H2,22,23,25,26).
What are the key properties of N-[(3-bromo-5-methoxy-1H-indol-7-yl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine?
N-[(3-bromo-5-methoxy-1H-indol-7-yl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine has a molecular weight of 429.32 g/mol, XLogP of 3.80, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxy-1H-indol-7-yl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine is sourced from PubChem (CID 10432767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).