4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C27H27N3O3S — CID 58306437

IUPAC4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)c1cccc2ccn(Cc3csc(-c4ccccc4)n3)c12
InChIInChI=1S/C27H27N3O3S/c31-25(28-15-18-9-11-21(12-10-18)27(32)33)23-8-4-7-19-13-14-30(24(19)23)16-22-17-34-26(29-22)20-5-2-1-3-6-20/h1-8,13-14,17-18,21H,9-12,15-16H2,(H,28,31)(H,32,33)
InChIKeyIOXGOZHRLXHCOA-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.43
Rot. Bonds7

About 4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 58306437) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID58306437
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)c1cccc2ccn(Cc3csc(-c4ccccc4)n3)c12
InChIInChI=1S/C27H27N3O3S/c31-25(28-15-18-9-11-21(12-10-18)27(32)33)23-8-4-7-19-13-14-30(24(19)23)16-22-17-34-26(29-22)20-5-2-1-3-6-20/h1-8,13-14,17-18,21H,9-12,15-16H2,(H,28,31)(H,32,33)
InChIKeyIOXGOZHRLXHCOA-UHFFFAOYSA-N
XLogP5.43
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

N-(cyclohexylmethyl)-1-[(5-phenyl-2-pyridinyl)methyl]indole-7-carboxamide;formic acid
CID 143893700
4-[[[5-cyano-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 58306754
methyl 4-[[[5-fluoro-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 58306605
4-[[[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 29139479
methyl 4-[[[1-[(5-phenyl-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 58306980
4-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122005819
(3S)-5-oxo-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 95123541
4-[[[6-(4-fluorophenyl)-3-[(4-phenylphenyl)methyl]benzotriazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 176771700
4-[[[1-(quinolin-2-ylmethyl)indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 58306839
5-chloro-N-[[4-[hydroxy(methoxy)methyl]cyclohexyl]methyl]-1-[(5-phenyl-2-pyridinyl)methyl]indole-7-carboxamide
CID 143893667
4-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119229160
2-hydroxy-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 162665630

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 58306437) is 4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1CCC(C(=O)O)CC1)c1cccc2ccn(Cc3csc(-c4ccccc4)n3)c12.
What is the InChIKey of 4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is IOXGOZHRLXHCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c31-25(28-15-18-9-11-21(12-10-18)27(32)33)23-8-4-7-19-13-14-30(24(19)23)16-22-17-34-26(29-22)20-5-2-1-3-6-20/h1-8,13-14,17-18,21H,9-12,15-16H2,(H,28,31)(H,32,33).
What are the key properties of 4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 473.60 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58306437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).