(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1-[[4-(methylamino)cyclohexyl]methyl]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride

C27H32ClFN4O2 — CID 175970111

IUPAC(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1-[[4-(methylamino)cyclohexyl]methyl]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride
SMILESC#CCNC(=O)c1cc2c(cc1F)/C(=C/c1[nH]c(C)cc1C)C(=O)N2CC1CCC(NC)CC1.Cl
InChIInChI=1S/C27H31FN4O2.ClH/c1-5-10-30-26(33)22-14-25-20(12-23(22)28)21(13-24-16(2)11-17(3)31-24)27(34)32(25)15-18-6-8-19(29-4)9-7-18;/h1,11-14,18-19,29,31H,6-10,15H2,2-4H3,(H,30,33);1H/b21-13-;
InChIKeyMSCVIWYHOAFWLO-GNWMQEPYSA-N
MW499.03 g/mol
LogP4.22
Rot. Bonds6

About (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1-[[4-(methylamino)cyclohexyl]methyl]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride

(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1-[[4-(methylamino)cyclohexyl]methyl]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride (PubChem CID 175970111) has the molecular formula C27H32ClFN4O2 and a molecular weight of 499.03 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1-[[4-(methylamino)cyclohexyl]methyl]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1-[[4-(methylamino)cyclohexyl]methyl]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride
PubChem CID175970111
Molecular FormulaC27H32ClFN4O2
Molecular Weight499.03 g/mol
Exact Mass498.22
IUPAC Name(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1-[[4-(methylamino)cyclohexyl]methyl]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride
SMILESC#CCNC(=O)c1cc2c(cc1F)/C(=C/c1[nH]c(C)cc1C)C(=O)N2CC1CCC(NC)CC1.Cl
InChIInChI=1S/C27H31FN4O2.ClH/c1-5-10-30-26(33)22-14-25-20(12-23(22)28)21(13-24-16(2)11-17(3)31-24)27(34)32(25)15-18-6-8-19(29-4)9-7-18;/h1,11-14,18-19,29,31H,6-10,15H2,2-4H3,(H,30,33);1H/b21-13-;
InChIKeyMSCVIWYHOAFWLO-GNWMQEPYSA-N
XLogP4.22
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.03
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1-[[4-(methylamino)cyclohexyl]methyl]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride?
The IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1-[[4-(methylamino)cyclohexyl]methyl]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride (CID 175970111) is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1-[[4-(methylamino)cyclohexyl]methyl]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride.
What is the SMILES notation for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1-[[4-(methylamino)cyclohexyl]methyl]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride?
The canonical SMILES for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1-[[4-(methylamino)cyclohexyl]methyl]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride is C#CCNC(=O)c1cc2c(cc1F)/C(=C/c1[nH]c(C)cc1C)C(=O)N2CC1CCC(NC)CC1.Cl.
What is the InChIKey of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1-[[4-(methylamino)cyclohexyl]methyl]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride?
The InChIKey is MSCVIWYHOAFWLO-GNWMQEPYSA-N. The full InChI is InChI=1S/C27H31FN4O2.ClH/c1-5-10-30-26(33)22-14-25-20(12-23(22)28)21(13-24-16(2)11-17(3)31-24)27(34)32(25)15-18-6-8-19(29-4)9-7-18;/h1,11-14,18-19,29,31H,6-10,15H2,2-4H3,(H,30,33);1H/b21-13-;.
What are the key properties of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1-[[4-(methylamino)cyclohexyl]methyl]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride?
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1-[[4-(methylamino)cyclohexyl]methyl]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride has a molecular weight of 499.03 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1-[[4-(methylamino)cyclohexyl]methyl]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride is sourced from PubChem (CID 175970111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).