CID 89175209

C26H27BClN3O4S — CID 89175209

IUPAC—
SMILES[B]C(CS)NC(=O)C1CCCN1C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(CO)cc12
InChIInChI=1S/C26H27BClN3O4S/c1-15-19(12-24(33)30-10-2-3-22(30)25(34)29-23(27)14-36)20-11-16(13-32)4-9-21(20)31(15)26(35)17-5-7-18(28)8-6-17/h4-9,11,22-23,32,36H,2-3,10,12-14H2,1H3,(H,29,34)
InChIKeyUJLNSVWSOVQHJG-UHFFFAOYSA-N
MW523.85 g/mol
LogP2.86
Rot. Bonds7

About CID 89175209

CID 89175209 (PubChem CID 89175209) has the molecular formula C26H27BClN3O4S and a molecular weight of 523.85 g/mol.

Molecular Properties

Compound NameCID 89175209
PubChem CID89175209
Molecular FormulaC26H27BClN3O4S
Molecular Weight523.85 g/mol
Exact Mass523.15
IUPAC Name—
SMILES[B]C(CS)NC(=O)C1CCCN1C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(CO)cc12
InChIInChI=1S/C26H27BClN3O4S/c1-15-19(12-24(33)30-10-2-3-22(30)25(34)29-23(27)14-36)20-11-16(13-32)4-9-21(20)31(15)26(35)17-5-7-18(28)8-6-17/h4-9,11,22-23,32,36H,2-3,10,12-14H2,1H3,(H,29,34)
InChIKeyUJLNSVWSOVQHJG-UHFFFAOYSA-N
XLogP2.86
TPSA91.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.85
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 89175209 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-chlorophenyl)-[5-(hydroxymethyl)-2,3-dimethylindol-1-yl]methanone
CID 70579907
2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-[2-(cyclohexylamino)-2-oxoethyl]acetamide
CID 71081714
(2-methoxy-4-methylphenyl) 1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]pyrrolidine-2-carboxylate
CID 11706884
2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 71081658
2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-(4-nitrophenyl)-N-[(4-nitrophenyl)carbamoyl]acetamide
CID 89230315
N-[5-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-4-oxopentyl]cyclopentanecarboxamide
CID 162283280
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-cyclopentylacetamide
CID 1265009
(2S)-1-[2-(4-chlorophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide
CID 10295365
(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]propanamide;ethane
CID 143546057
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]acetamide
CID 17482058
(2S)-N-[(4-chlorophenyl)methyl]-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
CID 146357876
2-[1-(3-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)acetamide
CID 71081698

Frequently Asked Questions

What is the IUPAC name of CID 89175209?
The IUPAC name of CID 89175209 (CID 89175209) is not available.
What is the SMILES notation for CID 89175209?
The canonical SMILES for CID 89175209 is [B]C(CS)NC(=O)C1CCCN1C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(CO)cc12.
What is the InChIKey of CID 89175209?
The InChIKey is UJLNSVWSOVQHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BClN3O4S/c1-15-19(12-24(33)30-10-2-3-22(30)25(34)29-23(27)14-36)20-11-16(13-32)4-9-21(20)31(15)26(35)17-5-7-18(28)8-6-17/h4-9,11,22-23,32,36H,2-3,10,12-14H2,1H3,(H,29,34).
What are the key properties of CID 89175209?
CID 89175209 has a molecular weight of 523.85 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89175209 is sourced from PubChem (CID 89175209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).