3-cyclopentyl-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]-1-methylindole-6-carboxylic acid

C22H28N4O2S — CID 10295178

IUPAC3-cyclopentyl-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]-1-methylindole-6-carboxylic acid
SMILESCN(C)CCNc1nc(-c2c(C3CCCC3)c3ccc(C(=O)O)cc3n2C)cs1
InChIInChI=1S/C22H28N4O2S/c1-25(2)11-10-23-22-24-17(13-29-22)20-19(14-6-4-5-7-14)16-9-8-15(21(27)28)12-18(16)26(20)3/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,23,24)(H,27,28)
InChIKeyYEDKYGDONQXMQE-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.63
Rot. Bonds7

About 3-cyclopentyl-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]-1-methylindole-6-carboxylic acid

3-cyclopentyl-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]-1-methylindole-6-carboxylic acid (PubChem CID 10295178) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 3-cyclopentyl-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]-1-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclopentyl-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]-1-methylindole-6-carboxylic acid
PubChem CID10295178
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name3-cyclopentyl-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]-1-methylindole-6-carboxylic acid
SMILESCN(C)CCNc1nc(-c2c(C3CCCC3)c3ccc(C(=O)O)cc3n2C)cs1
InChIInChI=1S/C22H28N4O2S/c1-25(2)11-10-23-22-24-17(13-29-22)20-19(14-6-4-5-7-14)16-9-8-15(21(27)28)12-18(16)26(20)3/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,23,24)(H,27,28)
InChIKeyYEDKYGDONQXMQE-UHFFFAOYSA-N
XLogP4.63
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carboxylic acid
CID 71501727
3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carboxylic acid
CID 71501908
(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
CID 54585636
20-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid
CID 11540112
5-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71455669
3-cyclopentyl-1-methyl-N-(2-methyl-1-oxopropan-2-yl)-2-pyridin-2-ylindole-6-carboxamide
CID 58745699
3-cyclohexyl-1-methyl-2-[2-[2-[5-[methyl(sulfamoyl)amino]pentylamino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid
CID 67236217
methyl 3-cyclopentyl-2-(4-methoxyphenyl)-1-methylindole-6-carboxylate
CID 59127758
ethane;methyl 3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylate
CID 142207585
3-cyclopentyl-1-methyl-2-propylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylate
CID 158309522
(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid
CID 24896632
19-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 42640619

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]-1-methylindole-6-carboxylic acid?
The IUPAC name of 3-cyclopentyl-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]-1-methylindole-6-carboxylic acid (CID 10295178) is 3-cyclopentyl-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]-1-methylindole-6-carboxylic acid.
What is the SMILES notation for 3-cyclopentyl-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]-1-methylindole-6-carboxylic acid?
The canonical SMILES for 3-cyclopentyl-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]-1-methylindole-6-carboxylic acid is CN(C)CCNc1nc(-c2c(C3CCCC3)c3ccc(C(=O)O)cc3n2C)cs1.
What is the InChIKey of 3-cyclopentyl-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]-1-methylindole-6-carboxylic acid?
The InChIKey is YEDKYGDONQXMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-25(2)11-10-23-22-24-17(13-29-22)20-19(14-6-4-5-7-14)16-9-8-15(21(27)28)12-18(16)26(20)3/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,23,24)(H,27,28).
What are the key properties of 3-cyclopentyl-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]-1-methylindole-6-carboxylic acid?
3-cyclopentyl-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]-1-methylindole-6-carboxylic acid has a molecular weight of 412.56 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]-1-methylindole-6-carboxylic acid is sourced from PubChem (CID 10295178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).