(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,3-thiazol-2-yl)indol-2-one;hydrochloride

About (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,3-thiazol-2-yl)indol-2-one;hydrochloride

(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,3-thiazol-2-yl)indol-2-one;hydrochloride (PubChem CID 175970122) has the molecular formula C25H29ClN4OS and a molecular weight of 469.05 g/mol. Its IUPAC name is (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,3-thiazol-2-yl)indol-2-one;hydrochloride.

Molecular Properties

Compound Name	(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,3-thiazol-2-yl)indol-2-one;hydrochloride
PubChem CID	175970122
Molecular Formula	C25H29ClN4OS
Molecular Weight	469.05 g/mol
Exact Mass	468.18
IUPAC Name	(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,3-thiazol-2-yl)indol-2-one;hydrochloride
SMILES	Cc1cc(C)c(/C=C2\C(=O)N(CC3CCC(N)CC3)c3ccc(-c4nccs4)cc32)[nH]1.Cl
InChI	InChI=1S/C25H28N4OS.ClH/c1-15-11-16(2)28-22(15)13-21-20-12-18(24-27-9-10-31-24)5-8-23(20)29(25(21)30)14-17-3-6-19(26)7-4-17;/h5,8-13,17,19,28H,3-4,6-7,14,26H2,1-2H3;1H/b21-13-;
InChIKey	TYXVVSVMQLQVKV-GNWMQEPYSA-N
XLogP	5.58
TPSA	75.01 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.05
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,3-thiazol-2-yl)indol-2-one;hydrochloride?

The IUPAC name of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,3-thiazol-2-yl)indol-2-one;hydrochloride (CID 175970122) is (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,3-thiazol-2-yl)indol-2-one;hydrochloride.

What is the SMILES notation for (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,3-thiazol-2-yl)indol-2-one;hydrochloride?

The canonical SMILES for (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,3-thiazol-2-yl)indol-2-one;hydrochloride is Cc1cc(C)c(/C=C2\C(=O)N(CC3CCC(N)CC3)c3ccc(-c4nccs4)cc32)[nH]1.Cl.

What is the InChIKey of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,3-thiazol-2-yl)indol-2-one;hydrochloride?

The InChIKey is TYXVVSVMQLQVKV-GNWMQEPYSA-N. The full InChI is InChI=1S/C25H28N4OS.ClH/c1-15-11-16(2)28-22(15)13-21-20-12-18(24-27-9-10-31-24)5-8-23(20)29(25(21)30)14-17-3-6-19(26)7-4-17;/h5,8-13,17,19,28H,3-4,6-7,14,26H2,1-2H3;1H/b21-13-;.

What are the key properties of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,3-thiazol-2-yl)indol-2-one;hydrochloride?

(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,3-thiazol-2-yl)indol-2-one;hydrochloride has a molecular weight of 469.05 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,3-thiazol-2-yl)indol-2-one;hydrochloride is sourced from PubChem (CID 175970122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).