(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-pyridin-4-ylindol-2-one;hydrochloride

C27H31ClN4O — CID 175970166

IUPAC(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-pyridin-4-ylindol-2-one;hydrochloride
SMILESCc1cc(C)c(/C=C2\C(=O)N(CC3CCC(N)CC3)c3cc(-c4ccncc4)ccc32)[nH]1.Cl
InChIInChI=1S/C27H30N4O.ClH/c1-17-13-18(2)30-25(17)15-24-23-8-5-21(20-9-11-29-12-10-20)14-26(23)31(27(24)32)16-19-3-6-22(28)7-4-19;/h5,8-15,19,22,30H,3-4,6-7,16,28H2,1-2H3;1H/b24-15-;
InChIKeyVBOKVJWNWYUIMK-QLENHXGTSA-N
MW463.03 g/mol
LogP5.52
Rot. Bonds4

About (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-pyridin-4-ylindol-2-one;hydrochloride

(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-pyridin-4-ylindol-2-one;hydrochloride (PubChem CID 175970166) has the molecular formula C27H31ClN4O and a molecular weight of 463.03 g/mol. Its IUPAC name is (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-pyridin-4-ylindol-2-one;hydrochloride.

Molecular Properties

Compound Name(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-pyridin-4-ylindol-2-one;hydrochloride
PubChem CID175970166
Molecular FormulaC27H31ClN4O
Molecular Weight463.03 g/mol
Exact Mass462.22
IUPAC Name(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-pyridin-4-ylindol-2-one;hydrochloride
SMILESCc1cc(C)c(/C=C2\C(=O)N(CC3CCC(N)CC3)c3cc(-c4ccncc4)ccc32)[nH]1.Cl
InChIInChI=1S/C27H30N4O.ClH/c1-17-13-18(2)30-25(17)15-24-23-8-5-21(20-9-11-29-12-10-20)14-26(23)31(27(24)32)16-19-3-6-22(28)7-4-19;/h5,8-15,19,22,30H,3-4,6-7,16,28H2,1-2H3;1H/b24-15-;
InChIKeyVBOKVJWNWYUIMK-QLENHXGTSA-N
XLogP5.52
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.03
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-pyridin-4-ylindol-2-one;hydrochloride?
The IUPAC name of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-pyridin-4-ylindol-2-one;hydrochloride (CID 175970166) is (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-pyridin-4-ylindol-2-one;hydrochloride.
What is the SMILES notation for (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-pyridin-4-ylindol-2-one;hydrochloride?
The canonical SMILES for (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-pyridin-4-ylindol-2-one;hydrochloride is Cc1cc(C)c(/C=C2\C(=O)N(CC3CCC(N)CC3)c3cc(-c4ccncc4)ccc32)[nH]1.Cl.
What is the InChIKey of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-pyridin-4-ylindol-2-one;hydrochloride?
The InChIKey is VBOKVJWNWYUIMK-QLENHXGTSA-N. The full InChI is InChI=1S/C27H30N4O.ClH/c1-17-13-18(2)30-25(17)15-24-23-8-5-21(20-9-11-29-12-10-20)14-26(23)31(27(24)32)16-19-3-6-22(28)7-4-19;/h5,8-15,19,22,30H,3-4,6-7,16,28H2,1-2H3;1H/b24-15-;.
What are the key properties of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-pyridin-4-ylindol-2-one;hydrochloride?
(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-pyridin-4-ylindol-2-one;hydrochloride has a molecular weight of 463.03 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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]-6-pyridin-4-ylindol-2-one;hydrochloride is sourced from PubChem (CID 175970166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).