CID 59096793

C18H18BNO — CID 59096793

IUPAC—
SMILES[B][C@H](C)Cn1ccc2c(OCc3ccccc3)cccc21
InChIInChI=1S/C18H18BNO/c1-14(19)12-20-11-10-16-17(20)8-5-9-18(16)21-13-15-6-3-2-4-7-15/h2-11,14H,12-13H2,1H3/t14-/m1/s1
InChIKeyCAULAVTXSLHQNH-CQSZACIVSA-N
MW275.16 g/mol
LogP4.20
Rot. Bonds5

About CID 59096793

CID 59096793 (PubChem CID 59096793) has the molecular formula C18H18BNO and a molecular weight of 275.16 g/mol.

Molecular Properties

Compound NameCID 59096793
PubChem CID59096793
Molecular FormulaC18H18BNO
Molecular Weight275.16 g/mol
Exact Mass275.15
IUPAC Name—
SMILES[B][C@H](C)Cn1ccc2c(OCc3ccccc3)cccc21
InChIInChI=1S/C18H18BNO/c1-14(19)12-20-11-10-16-17(20)8-5-9-18(16)21-13-15-6-3-2-4-7-15/h2-11,14H,12-13H2,1H3/t14-/m1/s1
InChIKeyCAULAVTXSLHQNH-CQSZACIVSA-N
XLogP4.20
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 159201070
CID 159201070
1-ethyl-4-phenylmethoxyindole
CID 24776902
1-(bromomethyl)-4-phenylmethoxyindole
CID 59096925
N,N-dimethyl-3-(4-phenylmethoxyindol-1-yl)propan-1-amine
CID 84571792
1-(cyclopropylmethyl)-4-phenylmethoxyindole
CID 69006016
1-(1-phenylethyl)-4-phenylmethoxyindole
CID 84571178
1-(2-naphthalen-1-yloxyethyl)-4-phenylmethoxyindole
CID 84571556
3-methylbutyl 2-(4-phenylmethoxyindol-1-yl)acetate
CID 84573126
4-ethoxy-1-(phenylmethoxymethyl)indole
CID 102940706
4-phenylmethoxyindole-1-sulfinate
CID 23517350
1-(4-methylphenyl)-2-(4-phenylmethoxyindol-1-yl)ethanone
CID 84571772
4-ethoxy-1-(2-methylbutyl)indole
CID 83173509

Frequently Asked Questions

What is the IUPAC name of CID 59096793?
The IUPAC name of CID 59096793 (CID 59096793) is not available.
What is the SMILES notation for CID 59096793?
The canonical SMILES for CID 59096793 is [B][C@H](C)Cn1ccc2c(OCc3ccccc3)cccc21.
What is the InChIKey of CID 59096793?
The InChIKey is CAULAVTXSLHQNH-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18BNO/c1-14(19)12-20-11-10-16-17(20)8-5-9-18(16)21-13-15-6-3-2-4-7-15/h2-11,14H,12-13H2,1H3/t14-/m1/s1.
What are the key properties of CID 59096793?
CID 59096793 has a molecular weight of 275.16 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59096793 is sourced from PubChem (CID 59096793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).