CID 123180820

C27H30BN3O5S2 — CID 123180820

IUPAC—
SMILES[B]c1cc2c(c(CN3C=CC(C)CC=C3C)c1O)c(C(=O)OCC)c(CS(=O)(=O)c1nccs1)n2C1CC1
InChIInChI=1S/C27H30BN3O5S2/c1-4-36-26(33)24-22(15-38(34,35)27-29-10-12-37-27)31(18-7-8-18)21-13-20(28)25(32)19(23(21)24)14-30-11-9-16(2)5-6-17(30)3/h6,9-13,16,18,32H,4-5,7-8,14-15H2,1-3H3
InChIKeyJDXRUKRWEWTWJC-UHFFFAOYSA-N
MW551.50 g/mol
LogP4.34
Rot. Bonds8

About CID 123180820

CID 123180820 (PubChem CID 123180820) has the molecular formula C27H30BN3O5S2 and a molecular weight of 551.50 g/mol.

Molecular Properties

Compound NameCID 123180820
PubChem CID123180820
Molecular FormulaC27H30BN3O5S2
Molecular Weight551.50 g/mol
Exact Mass551.17
IUPAC Name—
SMILES[B]c1cc2c(c(CN3C=CC(C)CC=C3C)c1O)c(C(=O)OCC)c(CS(=O)(=O)c1nccs1)n2C1CC1
InChIInChI=1S/C27H30BN3O5S2/c1-4-36-26(33)24-22(15-38(34,35)27-29-10-12-37-27)31(18-7-8-18)21-13-20(28)25(32)19(23(21)24)14-30-11-9-16(2)5-6-17(30)3/h6,9-13,16,18,32H,4-5,7-8,14-15H2,1-3H3
InChIKeyJDXRUKRWEWTWJC-UHFFFAOYSA-N
XLogP4.34
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 123435099
CID 123435099
ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]indole-3-carboxylate
CID 23159591
ethyl 1-cyclopropyl-4-[(diaminomethylideneamino)methyl]-5-hydroxy-2-[(4-methoxyphenyl)sulfonylmethyl]indole-3-carboxylate
CID 59820708
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
ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate
CID 141464453
ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate;dihydrochloride
CID 67243501
ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate
CID 15956604
ethyl 6-bromo-1-cyclopropyl-2-[2-(2-fluorophenyl)-1-sulfinylethyl]-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate
CID 87872399
ethyl 6-chloro-1-cyclohexyl-4-[(dimethylamino)methyl]-2-ethyl-5-hydroxyindole-3-carboxylate
CID 66895355
ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(1H-imidazol-2-ylmethyl)indole-3-carboxylate
CID 67244318
ethyl 6-bromo-1-cyclohexyl-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 4918241
ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate
CID 67242565

Frequently Asked Questions

What is the IUPAC name of CID 123180820?
The IUPAC name of CID 123180820 (CID 123180820) is not available.
What is the SMILES notation for CID 123180820?
The canonical SMILES for CID 123180820 is [B]c1cc2c(c(CN3C=CC(C)CC=C3C)c1O)c(C(=O)OCC)c(CS(=O)(=O)c1nccs1)n2C1CC1.
What is the InChIKey of CID 123180820?
The InChIKey is JDXRUKRWEWTWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BN3O5S2/c1-4-36-26(33)24-22(15-38(34,35)27-29-10-12-37-27)31(18-7-8-18)21-13-20(28)25(32)19(23(21)24)14-30-11-9-16(2)5-6-17(30)3/h6,9-13,16,18,32H,4-5,7-8,14-15H2,1-3H3.
What are the key properties of CID 123180820?
CID 123180820 has a molecular weight of 551.50 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123180820 is sourced from PubChem (CID 123180820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).