1H-indol-5-ylboronic acid;5-(1H-indol-5-yl)pyridin-2-amine

C21H19BN4O2 — CID 160976696

IUPAC1H-indol-5-ylboronic acid;5-(1H-indol-5-yl)pyridin-2-amine
SMILESNc1ccc(-c2ccc3[nH]ccc3c2)cn1.OB(O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C13H11N3.C8H8BNO2/c14-13-4-2-11(8-16-13)9-1-3-12-10(7-9)5-6-15-12;11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-8,15H,(H2,14,16);1-5,10-12H
InChIKeySYYULAWNLPWMOY-UHFFFAOYSA-N
MW370.22 g/mol
LogP2.66
Rot. Bonds2

About 1H-indol-5-ylboronic acid;5-(1H-indol-5-yl)pyridin-2-amine

1H-indol-5-ylboronic acid;5-(1H-indol-5-yl)pyridin-2-amine (PubChem CID 160976696) has the molecular formula C21H19BN4O2 and a molecular weight of 370.22 g/mol. Its IUPAC name is 1H-indol-5-ylboronic acid;5-(1H-indol-5-yl)pyridin-2-amine.

Molecular Properties

Compound Name1H-indol-5-ylboronic acid;5-(1H-indol-5-yl)pyridin-2-amine
PubChem CID160976696
Molecular FormulaC21H19BN4O2
Molecular Weight370.22 g/mol
Exact Mass370.16
IUPAC Name1H-indol-5-ylboronic acid;5-(1H-indol-5-yl)pyridin-2-amine
SMILESNc1ccc(-c2ccc3[nH]ccc3c2)cn1.OB(O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C13H11N3.C8H8BNO2/c14-13-4-2-11(8-16-13)9-1-3-12-10(7-9)5-6-15-12;11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-8,15H,(H2,14,16);1-5,10-12H
InChIKeySYYULAWNLPWMOY-UHFFFAOYSA-N
XLogP2.66
TPSA110.95 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3'-Diindolylmethane
CID 3071
2-[2,2-bis(1H-indol-3-yl)ethyl]aniline
CID 236191
5-(3-Benzylpyrrolidin-3-YL)-1H-indole (structural mix)
CID 44230732
2-Methyl-3-{[4-(Pyridin-2-Yl)piperazin-1-Yl]methyl}-1h-Indole
CID 2813100
3-Indolecarboxylaldehyde, azine
CID 135400613
N-benzyl-9H-beta-carbolin-3-amine
CID 14146439
5-[4-(Pyridin-4-ylmethyl)phenyl]-1H-indole
CID 46901927
Urmc-099
CID 54764565
N-butyl-9H-beta-carbolin-3-amine
CID 101402473
N~3~-(3-(1H-Indol-6-YL)benzyl)pyridine-2,3-diamine
CID 11507920
6-(2-(1H-Indol-6-yl)ethyl)pyridin-2-amine
CID 11586735
N-(2-methyl-4-(2-(pyrrolidin-1-yl)ethyl)phenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 16046217

Frequently Asked Questions

What is the IUPAC name of 1H-indol-5-ylboronic acid;5-(1H-indol-5-yl)pyridin-2-amine?
The IUPAC name of 1H-indol-5-ylboronic acid;5-(1H-indol-5-yl)pyridin-2-amine (CID 160976696) is 1H-indol-5-ylboronic acid;5-(1H-indol-5-yl)pyridin-2-amine.
What is the SMILES notation for 1H-indol-5-ylboronic acid;5-(1H-indol-5-yl)pyridin-2-amine?
The canonical SMILES for 1H-indol-5-ylboronic acid;5-(1H-indol-5-yl)pyridin-2-amine is Nc1ccc(-c2ccc3[nH]ccc3c2)cn1.OB(O)c1ccc2[nH]ccc2c1.
What is the InChIKey of 1H-indol-5-ylboronic acid;5-(1H-indol-5-yl)pyridin-2-amine?
The InChIKey is SYYULAWNLPWMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3.C8H8BNO2/c14-13-4-2-11(8-16-13)9-1-3-12-10(7-9)5-6-15-12;11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-8,15H,(H2,14,16);1-5,10-12H.
What are the key properties of 1H-indol-5-ylboronic acid;5-(1H-indol-5-yl)pyridin-2-amine?
1H-indol-5-ylboronic acid;5-(1H-indol-5-yl)pyridin-2-amine has a molecular weight of 370.22 g/mol, XLogP of 2.66, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-5-ylboronic acid;5-(1H-indol-5-yl)pyridin-2-amine is sourced from PubChem (CID 160976696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).