4-[[[5-chloro-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-7-yl]methylamino]methyl]cyclohexane-1-carboxylic acid

C27H28ClN3O2S — CID 66868836

IUPAC4-[[[5-chloro-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-7-yl]methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2cc(Cl)cc3ccn(Cc4csc(-c5ccccc5)n4)c23)CC1
InChIInChI=1S/C27H28ClN3O2S/c28-23-12-21-10-11-31(16-24-17-34-26(30-24)19-4-2-1-3-5-19)25(21)22(13-23)15-29-14-18-6-8-20(9-7-18)27(32)33/h1-5,10-13,17-18,20,29H,6-9,14-16H2,(H,32,33)
InChIKeyHHBCEYGAMPDJDS-UHFFFAOYSA-N
MW494.06 g/mol
LogP6.45
Rot. Bonds8

About 4-[[[5-chloro-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-7-yl]methylamino]methyl]cyclohexane-1-carboxylic acid

4-[[[5-chloro-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-7-yl]methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 66868836) has the molecular formula C27H28ClN3O2S and a molecular weight of 494.06 g/mol. Its IUPAC name is 4-[[[5-chloro-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-7-yl]methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[5-chloro-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-7-yl]methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID66868836
Molecular FormulaC27H28ClN3O2S
Molecular Weight494.06 g/mol
Exact Mass493.16
IUPAC Name4-[[[5-chloro-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-7-yl]methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2cc(Cl)cc3ccn(Cc4csc(-c5ccccc5)n4)c23)CC1
InChIInChI=1S/C27H28ClN3O2S/c28-23-12-21-10-11-31(16-24-17-34-26(30-24)19-4-2-1-3-5-19)25(21)22(13-23)15-29-14-18-6-8-20(9-7-18)27(32)33/h1-5,10-13,17-18,20,29H,6-9,14-16H2,(H,32,33)
InChIKeyHHBCEYGAMPDJDS-UHFFFAOYSA-N
XLogP6.45
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.06
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-chloro-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-7-yl]methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[5-chloro-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-7-yl]methylamino]methyl]cyclohexane-1-carboxylic acid (CID 66868836) is 4-[[[5-chloro-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-7-yl]methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[5-chloro-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-7-yl]methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[5-chloro-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-7-yl]methylamino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNCc2cc(Cl)cc3ccn(Cc4csc(-c5ccccc5)n4)c23)CC1.
What is the InChIKey of 4-[[[5-chloro-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-7-yl]methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is HHBCEYGAMPDJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2S/c28-23-12-21-10-11-31(16-24-17-34-26(30-24)19-4-2-1-3-5-19)25(21)22(13-23)15-29-14-18-6-8-20(9-7-18)27(32)33/h1-5,10-13,17-18,20,29H,6-9,14-16H2,(H,32,33).
What are the key properties of 4-[[[5-chloro-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-7-yl]methylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[[5-chloro-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-7-yl]methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 494.06 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-chloro-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-7-yl]methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66868836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).