3-[1-(benzylamino)-3-(cyclohexylamino)-3-hydroxy-1-oxopropan-2-yl]-6-chloro-1H-indole-2-carboxylic acid

C25H28ClN3O4 — CID 141328617

IUPAC3-[1-(benzylamino)-3-(cyclohexylamino)-3-hydroxy-1-oxopropan-2-yl]-6-chloro-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NCc1ccccc1)C(O)NC1CCCCC1
InChIInChI=1S/C25H28ClN3O4/c26-16-11-12-18-19(13-16)29-22(25(32)33)20(18)21(24(31)28-17-9-5-2-6-10-17)23(30)27-14-15-7-3-1-4-8-15/h1,3-4,7-8,11-13,17,21,24,28-29,31H,2,5-6,9-10,14H2,(H,27,30)(H,32,33)
InChIKeyOUTICXLEFFUYHC-UHFFFAOYSA-N
MW469.97 g/mol
LogP4.16
Rot. Bonds8

About 3-[1-(benzylamino)-3-(cyclohexylamino)-3-hydroxy-1-oxopropan-2-yl]-6-chloro-1H-indole-2-carboxylic acid

3-[1-(benzylamino)-3-(cyclohexylamino)-3-hydroxy-1-oxopropan-2-yl]-6-chloro-1H-indole-2-carboxylic acid (PubChem CID 141328617) has the molecular formula C25H28ClN3O4 and a molecular weight of 469.97 g/mol. Its IUPAC name is 3-[1-(benzylamino)-3-(cyclohexylamino)-3-hydroxy-1-oxopropan-2-yl]-6-chloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(benzylamino)-3-(cyclohexylamino)-3-hydroxy-1-oxopropan-2-yl]-6-chloro-1H-indole-2-carboxylic acid
PubChem CID141328617
Molecular FormulaC25H28ClN3O4
Molecular Weight469.97 g/mol
Exact Mass469.18
IUPAC Name3-[1-(benzylamino)-3-(cyclohexylamino)-3-hydroxy-1-oxopropan-2-yl]-6-chloro-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NCc1ccccc1)C(O)NC1CCCCC1
InChIInChI=1S/C25H28ClN3O4/c26-16-11-12-18-19(13-16)29-22(25(32)33)20(18)21(24(31)28-17-9-5-2-6-10-17)23(30)27-14-15-7-3-1-4-8-15/h1,3-4,7-8,11-13,17,21,24,28-29,31H,2,5-6,9-10,14H2,(H,27,30)(H,32,33)
InChIKeyOUTICXLEFFUYHC-UHFFFAOYSA-N
XLogP4.16
TPSA114.45 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[1-(benzylamino)-3-(cyclohexylamino)-3-hydroxy-1-oxopropan-2-yl]-6-chloro-1H-indole-2-carboxylic acid 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

3-[2-(benzylamino)-1-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 66693277
N-benzyl-2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-cyclopentylacetamide
CID 42842468
N-benzyl-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]propanamide
CID 46376376
N-benzyl-N'-cyclohexylpropanediamide
CID 108942512
N-benzylpropanamide;(2R)-2-(cyclohexylamino)-4-phenylbutanamide
CID 175552079
N-benzyl-7-chloro-4,10-dioxo-2,5-dihydropyrazolo[3,4-c][1]benzazepine-1-carboxamide
CID 15491055
N-benzyl-2-(cyclohexylcarbamoylamino)propanamide
CID 60573206
N-benzyl-2-(cyclopentylamino)acetamide
CID 43084459
N-[(4-chlorophenyl)methyl]-2-(cyclooctylamino)acetamide
CID 9265296
N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 73048238
4,6-dichloro-3-[(2-methylpropanoylamino)methyl]-1H-indole-2-carboxylic acid
CID 82214061
(4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]methanone
CID 22513721

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzylamino)-3-(cyclohexylamino)-3-hydroxy-1-oxopropan-2-yl]-6-chloro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[1-(benzylamino)-3-(cyclohexylamino)-3-hydroxy-1-oxopropan-2-yl]-6-chloro-1H-indole-2-carboxylic acid (CID 141328617) is 3-[1-(benzylamino)-3-(cyclohexylamino)-3-hydroxy-1-oxopropan-2-yl]-6-chloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[1-(benzylamino)-3-(cyclohexylamino)-3-hydroxy-1-oxopropan-2-yl]-6-chloro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[1-(benzylamino)-3-(cyclohexylamino)-3-hydroxy-1-oxopropan-2-yl]-6-chloro-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NCc1ccccc1)C(O)NC1CCCCC1.
What is the InChIKey of 3-[1-(benzylamino)-3-(cyclohexylamino)-3-hydroxy-1-oxopropan-2-yl]-6-chloro-1H-indole-2-carboxylic acid?
The InChIKey is OUTICXLEFFUYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4/c26-16-11-12-18-19(13-16)29-22(25(32)33)20(18)21(24(31)28-17-9-5-2-6-10-17)23(30)27-14-15-7-3-1-4-8-15/h1,3-4,7-8,11-13,17,21,24,28-29,31H,2,5-6,9-10,14H2,(H,27,30)(H,32,33).
What are the key properties of 3-[1-(benzylamino)-3-(cyclohexylamino)-3-hydroxy-1-oxopropan-2-yl]-6-chloro-1H-indole-2-carboxylic acid?
3-[1-(benzylamino)-3-(cyclohexylamino)-3-hydroxy-1-oxopropan-2-yl]-6-chloro-1H-indole-2-carboxylic acid has a molecular weight of 469.97 g/mol, XLogP of 4.16, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzylamino)-3-(cyclohexylamino)-3-hydroxy-1-oxopropan-2-yl]-6-chloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 141328617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).