3-(2-imino-1-phenylpentan-3-yl)-1H-indole-6-carboxylic acid

C20H20N2O2 — CID 174584723

IUPAC3-(2-imino-1-phenylpentan-3-yl)-1H-indole-6-carboxylic acid
SMILES[H]/N=C(\Cc1ccccc1)C(CC)c1c[nH]c2cc(C(=O)O)ccc12
InChIInChI=1S/C20H20N2O2/c1-2-15(18(21)10-13-6-4-3-5-7-13)17-12-22-19-11-14(20(23)24)8-9-16(17)19/h3-9,11-12,15,21-22H,2,10H2,1H3,(H,23,24)/b21-18+
InChIKeyXLWSBSYOMLDYDU-DYTRJAOYSA-N
MW320.39 g/mol
LogP4.62
Rot. Bonds6

About 3-(2-imino-1-phenylpentan-3-yl)-1H-indole-6-carboxylic acid

3-(2-imino-1-phenylpentan-3-yl)-1H-indole-6-carboxylic acid (PubChem CID 174584723) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-(2-imino-1-phenylpentan-3-yl)-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-(2-imino-1-phenylpentan-3-yl)-1H-indole-6-carboxylic acid
PubChem CID174584723
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name3-(2-imino-1-phenylpentan-3-yl)-1H-indole-6-carboxylic acid
SMILES[H]/N=C(\Cc1ccccc1)C(CC)c1c[nH]c2cc(C(=O)O)ccc12
InChIInChI=1S/C20H20N2O2/c1-2-15(18(21)10-13-6-4-3-5-7-13)17-12-22-19-11-14(20(23)24)8-9-16(17)19/h3-9,11-12,15,21-22H,2,10H2,1H3,(H,23,24)/b21-18+
InChIKeyXLWSBSYOMLDYDU-DYTRJAOYSA-N
XLogP4.62
TPSA76.94 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-6-phenylbenzoic acid
CID 91185534
3-(2-aminopropyl)-1H-indole-6-carboxylic acid
CID 23071145
3-hexadecyl-1H-indole-6-carboxylic acid
CID 12797258
3-octyl-1H-indole-6-carboxylic acid
CID 12797257
3-methyl-1-phenylbutan-2-imine
CID 54004198
3-[(propan-2-ylamino)methyl]-1H-indole-6-carboxylic acid
CID 117178714
2-(1H-indol-3-yl)-N,N-dimethylbutanamide
CID 166107005
3-ethyl-1H-indole-5-carboxylic acid
CID 70338709
chloro 2-(1H-indol-3-yl)butanoate
CID 174769517
3-(aminomethylsulfanyl)-1H-indole-6-carboxylic acid
CID 151957743
3-[(2-methoxyphenoxy)methyl]-1H-indole-6-carboxylic acid
CID 117178684
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825

Frequently Asked Questions

What is the IUPAC name of 3-(2-imino-1-phenylpentan-3-yl)-1H-indole-6-carboxylic acid?
The IUPAC name of 3-(2-imino-1-phenylpentan-3-yl)-1H-indole-6-carboxylic acid (CID 174584723) is 3-(2-imino-1-phenylpentan-3-yl)-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-(2-imino-1-phenylpentan-3-yl)-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-(2-imino-1-phenylpentan-3-yl)-1H-indole-6-carboxylic acid is [H]/N=C(\Cc1ccccc1)C(CC)c1c[nH]c2cc(C(=O)O)ccc12.
What is the InChIKey of 3-(2-imino-1-phenylpentan-3-yl)-1H-indole-6-carboxylic acid?
The InChIKey is XLWSBSYOMLDYDU-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-2-15(18(21)10-13-6-4-3-5-7-13)17-12-22-19-11-14(20(23)24)8-9-16(17)19/h3-9,11-12,15,21-22H,2,10H2,1H3,(H,23,24)/b21-18+.
What are the key properties of 3-(2-imino-1-phenylpentan-3-yl)-1H-indole-6-carboxylic acid?
3-(2-imino-1-phenylpentan-3-yl)-1H-indole-6-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imino-1-phenylpentan-3-yl)-1H-indole-6-carboxylic acid is sourced from PubChem (CID 174584723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).