CID 88873741

C18H15BN2O3 — CID 88873741

IUPAC—
SMILES[B]c1ccccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C18H15BN2O3/c19-14-7-3-1-6-13(14)17(22)21-16(18(23)24)9-11-10-20-15-8-4-2-5-12(11)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)/t16-/m0/s1
InChIKeyHMZAJOYKFYSHEH-INIZCTEOSA-N
MW318.14 g/mol
LogP1.39
Rot. Bonds5

About CID 88873741

CID 88873741 (PubChem CID 88873741) has the molecular formula C18H15BN2O3 and a molecular weight of 318.14 g/mol.

Molecular Properties

Compound NameCID 88873741
PubChem CID88873741
Molecular FormulaC18H15BN2O3
Molecular Weight318.14 g/mol
Exact Mass318.12
IUPAC Name—
SMILES[B]c1ccccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C18H15BN2O3/c19-14-7-3-1-6-13(14)17(22)21-16(18(23)24)9-11-10-20-15-8-4-2-5-12(11)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)/t16-/m0/s1
InChIKeyHMZAJOYKFYSHEH-INIZCTEOSA-N
XLogP1.39
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 6611948
(2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 95066275
(2R)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-(1H-indol-3-yl)acetyl]amino]benzoyl]amino]benzoyl]amino]propanoic acid
CID 101045775
2-[[2-[[2-[(2-carboxyacetyl)amino]benzoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10815993
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 45339906
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 74988650
(2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[3-(1H-indol-3-yl)propanoylamino]benzoyl]amino]benzoyl]amino]propanoic acid
CID 101045784
(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 7303855

Frequently Asked Questions

What is the IUPAC name of CID 88873741?
The IUPAC name of CID 88873741 (CID 88873741) is not available.
What is the SMILES notation for CID 88873741?
The canonical SMILES for CID 88873741 is [B]c1ccccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of CID 88873741?
The InChIKey is HMZAJOYKFYSHEH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15BN2O3/c19-14-7-3-1-6-13(14)17(22)21-16(18(23)24)9-11-10-20-15-8-4-2-5-12(11)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)/t16-/m0/s1.
What are the key properties of CID 88873741?
CID 88873741 has a molecular weight of 318.14 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88873741 is sourced from PubChem (CID 88873741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).