1-[1-(4-butylphenyl)-2-hydroxyindol-3-yl]iminoguanidine

C19H21N5O — CID 164517172

IUPAC1-[1-(4-butylphenyl)-2-hydroxyindol-3-yl]iminoguanidine
SMILES[H]/N=C(N)/N=N/c1c(O)n(-c2ccc(CCCC)cc2)c2ccccc12
InChIInChI=1S/C19H21N5O/c1-2-3-6-13-9-11-14(12-10-13)24-16-8-5-4-7-15(16)17(18(24)25)22-23-19(20)21/h4-5,7-12,25H,2-3,6H2,1H3,(H3,20,21)/b23-22+
InChIKeyDKTBRHYMPNQIJP-GHVJWSGMSA-N
MW335.41 g/mol
LogP4.66
Rot. Bonds5

About 1-[1-(4-butylphenyl)-2-hydroxyindol-3-yl]iminoguanidine

1-[1-(4-butylphenyl)-2-hydroxyindol-3-yl]iminoguanidine (PubChem CID 164517172) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-[1-(4-butylphenyl)-2-hydroxyindol-3-yl]iminoguanidine.

Molecular Properties

Compound Name1-[1-(4-butylphenyl)-2-hydroxyindol-3-yl]iminoguanidine
PubChem CID164517172
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name1-[1-(4-butylphenyl)-2-hydroxyindol-3-yl]iminoguanidine
SMILES[H]/N=C(N)/N=N/c1c(O)n(-c2ccc(CCCC)cc2)c2ccccc12
InChIInChI=1S/C19H21N5O/c1-2-3-6-13-9-11-14(12-10-13)24-16-8-5-4-7-15(16)17(18(24)25)22-23-19(20)21/h4-5,7-12,25H,2-3,6H2,1H3,(H3,20,21)/b23-22+
InChIKeyDKTBRHYMPNQIJP-GHVJWSGMSA-N
XLogP4.66
TPSA99.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]phenyl]benzoic acid
CID 135424708
[amino-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]methylidene]azanium
CID 135754966
2-[3-(carbamimidoyldiazenyl)-2-hydroxyindol-1-yl]-N-phenylacetamide
CID 2304852
9-(4-butylphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 163903365
5-(4-butylphenyl)-12-phenylindolo[3,2-c]carbazole
CID 118504654
2-[3-(4-butylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 42970537
1,1-dibutyl-3-(2-hydroxy-1-methylindol-3-yl)iminothiourea
CID 20685
CID 174005636
CID 174005636
methyl N-(2-hydroxy-1-pentylindol-3-yl)iminocarbamate
CID 2692604
1-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminoguanidine
CID 4113708
12,26-bis(4-decylphenyl)-2,16-diphenyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene
CID 86703822
3,6-dibutyl-9-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]carbazole
CID 59845057

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-butylphenyl)-2-hydroxyindol-3-yl]iminoguanidine?
The IUPAC name of 1-[1-(4-butylphenyl)-2-hydroxyindol-3-yl]iminoguanidine (CID 164517172) is 1-[1-(4-butylphenyl)-2-hydroxyindol-3-yl]iminoguanidine.
What is the SMILES notation for 1-[1-(4-butylphenyl)-2-hydroxyindol-3-yl]iminoguanidine?
The canonical SMILES for 1-[1-(4-butylphenyl)-2-hydroxyindol-3-yl]iminoguanidine is [H]/N=C(N)/N=N/c1c(O)n(-c2ccc(CCCC)cc2)c2ccccc12.
What is the InChIKey of 1-[1-(4-butylphenyl)-2-hydroxyindol-3-yl]iminoguanidine?
The InChIKey is DKTBRHYMPNQIJP-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H21N5O/c1-2-3-6-13-9-11-14(12-10-13)24-16-8-5-4-7-15(16)17(18(24)25)22-23-19(20)21/h4-5,7-12,25H,2-3,6H2,1H3,(H3,20,21)/b23-22+.
What are the key properties of 1-[1-(4-butylphenyl)-2-hydroxyindol-3-yl]iminoguanidine?
1-[1-(4-butylphenyl)-2-hydroxyindol-3-yl]iminoguanidine has a molecular weight of 335.41 g/mol, XLogP of 4.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-butylphenyl)-2-hydroxyindol-3-yl]iminoguanidine is sourced from PubChem (CID 164517172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).