[(4R)-2-[5-(anilinomethyl)-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate

C26H30N4O2S — CID 174722333

IUPAC[(4R)-2-[5-(anilinomethyl)-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CSC(c2cc3cc(CNc4ccccc4)cc(NC4CCCC4)c3[nH]2)=N1
InChIInChI=1S/C26H30N4O2S/c1-17(31)32-15-22-16-33-26(29-22)24-13-19-11-18(14-27-20-7-3-2-4-8-20)12-23(25(19)30-24)28-21-9-5-6-10-21/h2-4,7-8,11-13,21-22,27-28,30H,5-6,9-10,14-16H2,1H3/t22-/m1/s1
InChIKeyZNVOOAREHZZQAZ-JOCHJYFZSA-N
MW462.62 g/mol
LogP5.56
Rot. Bonds8

About [(4R)-2-[5-(anilinomethyl)-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate

[(4R)-2-[5-(anilinomethyl)-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate (PubChem CID 174722333) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is [(4R)-2-[5-(anilinomethyl)-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[(4R)-2-[5-(anilinomethyl)-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate
PubChem CID174722333
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC Name[(4R)-2-[5-(anilinomethyl)-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CSC(c2cc3cc(CNc4ccccc4)cc(NC4CCCC4)c3[nH]2)=N1
InChIInChI=1S/C26H30N4O2S/c1-17(31)32-15-22-16-33-26(29-22)24-13-19-11-18(14-27-20-7-3-2-4-8-20)12-23(25(19)30-24)28-21-9-5-6-10-21/h2-4,7-8,11-13,21-22,27-28,30H,5-6,9-10,14-16H2,1H3/t22-/m1/s1
InChIKeyZNVOOAREHZZQAZ-JOCHJYFZSA-N
XLogP5.56
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(4R)-2-[5-(anilinomethyl)-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate with MolForge

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Related Compounds

2-[(4S)-2-[7-(cyclopentylamino)-2-phenyl-1H-indol-5-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
CID 68635118
2-[2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
CID 66974222
ethyl 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
CID 25197049
N-cyclopentyl-5-(methylsulfanylmethyl)-2-(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;ethane
CID 143825658
3-[(4R)-2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid
CID 25195935
3-[(4R)-2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid
CID 25195934
3-[2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propyl 3-[2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate
CID 90872827
2-[(4S)-2-[7-(oxan-4-ylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
CID 25196363
N-cyclopentyl-5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine
CID 59542947
[2-[2-[7-(oxan-4-ylmethylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
CID 91184365
3-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 59542954
N-cyclohexyl-5-(2-methoxyethoxymethyl)-2-phenyl-1H-indol-7-amine
CID 167454761

Frequently Asked Questions

What is the IUPAC name of [(4R)-2-[5-(anilinomethyl)-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate?
The IUPAC name of [(4R)-2-[5-(anilinomethyl)-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate (CID 174722333) is [(4R)-2-[5-(anilinomethyl)-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate.
What is the SMILES notation for [(4R)-2-[5-(anilinomethyl)-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate?
The canonical SMILES for [(4R)-2-[5-(anilinomethyl)-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate is CC(=O)OC[C@@H]1CSC(c2cc3cc(CNc4ccccc4)cc(NC4CCCC4)c3[nH]2)=N1.
What is the InChIKey of [(4R)-2-[5-(anilinomethyl)-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate?
The InChIKey is ZNVOOAREHZZQAZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-17(31)32-15-22-16-33-26(29-22)24-13-19-11-18(14-27-20-7-3-2-4-8-20)12-23(25(19)30-24)28-21-9-5-6-10-21/h2-4,7-8,11-13,21-22,27-28,30H,5-6,9-10,14-16H2,1H3/t22-/m1/s1.
What are the key properties of [(4R)-2-[5-(anilinomethyl)-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate?
[(4R)-2-[5-(anilinomethyl)-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate has a molecular weight of 462.62 g/mol, XLogP of 5.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-[5-(anilinomethyl)-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate is sourced from PubChem (CID 174722333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).