CID 123435099

C25H29BN4O5S2 — CID 123435099

IUPAC—
SMILES[B]c1cc2c(c(CN3C/C=N\CCC=C3C)c1O)c(C(=O)OCC)c(CS(=O)(=O)c1nc(C)cs1)n2C
InChIInChI=1S/C25H29BN4O5S2/c1-5-35-24(32)22-20(14-37(33,34)25-28-15(2)13-36-25)29(4)19-11-18(26)23(31)17(21(19)22)12-30-10-9-27-8-6-7-16(30)3/h7,9,11,13,31H,5-6,8,10,12,14H2,1-4H3/b16-7?,27-9-
InChIKeyUECSDYSZBDKMFP-NUXRIPPQSA-N
MW540.48 g/mol
LogP2.77
Rot. Bonds7

About CID 123435099

CID 123435099 (PubChem CID 123435099) has the molecular formula C25H29BN4O5S2 and a molecular weight of 540.48 g/mol.

Molecular Properties

Compound NameCID 123435099
PubChem CID123435099
Molecular FormulaC25H29BN4O5S2
Molecular Weight540.48 g/mol
Exact Mass540.17
IUPAC Name—
SMILES[B]c1cc2c(c(CN3C/C=N\CCC=C3C)c1O)c(C(=O)OCC)c(CS(=O)(=O)c1nc(C)cs1)n2C
InChIInChI=1S/C25H29BN4O5S2/c1-5-35-24(32)22-20(14-37(33,34)25-28-15(2)13-36-25)29(4)19-11-18(26)23(31)17(21(19)22)12-30-10-9-27-8-6-7-16(30)3/h7,9,11,13,31H,5-6,8,10,12,14H2,1-4H3/b16-7?,27-9-
InChIKeyUECSDYSZBDKMFP-NUXRIPPQSA-N
XLogP2.77
TPSA114.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 123180820
CID 123180820
ethyl 6-bromo-5-hydroxy-1-methyl-4-(pyrrolidin-1-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]indole-3-carboxylate
CID 23159617
ethyl 5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfonylmethyl]-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 59820786
ethyl 2-(1-adamantylsulfonylmethyl)-6-bromo-5-hydroxy-1-methyl-4-[(2-methylimidazol-2-yl)methyl]indole-3-carboxylate
CID 67243500
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-4-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 146071474
ethyl 2-(1-adamantylsulfinylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)indole-3-carboxylate
CID 59820760
ethyl 2-(benzenesulfinylmethyl)-6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methylindole-3-carboxylate;sulfuric acid
CID 172857690
ethyl 5-bromo-8-[(4-chlorophenyl)sulfonylmethyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 58326960
ethyl 6-bromo-2-[(4-fluorophenyl)sulfinylmethyl]-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)indole-3-carboxylate
CID 15956616
ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride
CID 69155888
ethyl 6-bromo-1-cyclopropyl-5-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 90167685
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-phenylindol-4-yl)methanesulfonic acid
CID 87437248

Frequently Asked Questions

What is the IUPAC name of CID 123435099?
The IUPAC name of CID 123435099 (CID 123435099) is not available.
What is the SMILES notation for CID 123435099?
The canonical SMILES for CID 123435099 is [B]c1cc2c(c(CN3C/C=N\CCC=C3C)c1O)c(C(=O)OCC)c(CS(=O)(=O)c1nc(C)cs1)n2C.
What is the InChIKey of CID 123435099?
The InChIKey is UECSDYSZBDKMFP-NUXRIPPQSA-N. The full InChI is InChI=1S/C25H29BN4O5S2/c1-5-35-24(32)22-20(14-37(33,34)25-28-15(2)13-36-25)29(4)19-11-18(26)23(31)17(21(19)22)12-30-10-9-27-8-6-7-16(30)3/h7,9,11,13,31H,5-6,8,10,12,14H2,1-4H3/b16-7?,27-9-.
What are the key properties of CID 123435099?
CID 123435099 has a molecular weight of 540.48 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123435099 is sourced from PubChem (CID 123435099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).