CID 177026586

C17H22B2N2O2 — CID 177026586

IUPAC—
SMILES[B]C([B])(CN1CCCC1Cc1c[nH]c2ccc(OC)cc12)OC
InChIInChI=1S/C17H22B2N2O2/c1-22-14-5-6-16-15(9-14)12(10-20-16)8-13-4-3-7-21(13)11-17(18,19)23-2/h5-6,9-10,13,20H,3-4,7-8,11H2,1-2H3
InChIKeyOPWCASHSTPSLSO-UHFFFAOYSA-N
MW308.00 g/mol
LogP1.82
Rot. Bonds6

About CID 177026586

CID 177026586 (PubChem CID 177026586) has the molecular formula C17H22B2N2O2 and a molecular weight of 308.00 g/mol.

Molecular Properties

Compound NameCID 177026586
PubChem CID177026586
Molecular FormulaC17H22B2N2O2
Molecular Weight308.00 g/mol
Exact Mass308.19
IUPAC Name—
SMILES[B]C([B])(CN1CCCC1Cc1c[nH]c2ccc(OC)cc12)OC
InChIInChI=1S/C17H22B2N2O2/c1-22-14-5-6-16-15(9-14)12(10-20-16)8-13-4-3-7-21(13)11-17(18,19)23-2/h5-6,9-10,13,20H,3-4,7-8,11H2,1-2H3
InChIKeyOPWCASHSTPSLSO-UHFFFAOYSA-N
XLogP1.82
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.00
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2R)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854734
5-methoxy-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indole
CID 176854789
3-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854871
5-methoxy-3-[[(2R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]methyl]-1H-indole
CID 176854720
5-methoxy-3-[[1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1H-indole
CID 177026458
3-[[(2R)-1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854698
formaldehyde;4-[2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-N-methylbutan-1-amine
CID 177026451
3-[[(2R)-1-[3-(4-fluorophenyl)propyl]pyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854864
5-methoxy-3-[(1-methylazetidin-2-yl)methyl]-1H-indole
CID 19970245
4-[2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-N-methylbutan-1-amine;2,2,2-trifluoroacetaldehyde
CID 177026595
2-[4-[(2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butyl]-3H-isoindol-1-one
CID 176854861
3-[dideuterio-[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 164912311

Frequently Asked Questions

What is the IUPAC name of CID 177026586?
The IUPAC name of CID 177026586 (CID 177026586) is not available.
What is the SMILES notation for CID 177026586?
The canonical SMILES for CID 177026586 is [B]C([B])(CN1CCCC1Cc1c[nH]c2ccc(OC)cc12)OC.
What is the InChIKey of CID 177026586?
The InChIKey is OPWCASHSTPSLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22B2N2O2/c1-22-14-5-6-16-15(9-14)12(10-20-16)8-13-4-3-7-21(13)11-17(18,19)23-2/h5-6,9-10,13,20H,3-4,7-8,11H2,1-2H3.
What are the key properties of CID 177026586?
CID 177026586 has a molecular weight of 308.00 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177026586 is sourced from PubChem (CID 177026586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).