(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxo-N-(4-phenylbut-2-ynyl)indole-6-carboxamide;hydrochloride

C33H36ClFN4O2 — CID 175970209

IUPAC(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxo-N-(4-phenylbut-2-ynyl)indole-6-carboxamide;hydrochloride
SMILESCc1cc(C)c(/C=C2\C(=O)N(CC3CCC(N)CC3)c3cc(C(=O)NCC#CCc4ccccc4)c(F)cc32)[nH]1.Cl
InChIInChI=1S/C33H35FN4O2.ClH/c1-21-16-22(2)37-30(21)18-27-26-17-29(34)28(32(39)36-15-7-6-10-23-8-4-3-5-9-23)19-31(26)38(33(27)40)20-24-11-13-25(35)14-12-24;/h3-5,8-9,16-19,24-25,37H,10-15,20,35H2,1-2H3,(H,36,39);1H/b27-18-;
InChIKeyDUXKWNZAUZMJBB-WOWWZAAFSA-N
MW575.13 g/mol
LogP5.57
Rot. Bonds6

About (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxo-N-(4-phenylbut-2-ynyl)indole-6-carboxamide;hydrochloride

(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxo-N-(4-phenylbut-2-ynyl)indole-6-carboxamide;hydrochloride (PubChem CID 175970209) has the molecular formula C33H36ClFN4O2 and a molecular weight of 575.13 g/mol. Its IUPAC name is (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxo-N-(4-phenylbut-2-ynyl)indole-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxo-N-(4-phenylbut-2-ynyl)indole-6-carboxamide;hydrochloride
PubChem CID175970209
Molecular FormulaC33H36ClFN4O2
Molecular Weight575.13 g/mol
Exact Mass574.25
IUPAC Name(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxo-N-(4-phenylbut-2-ynyl)indole-6-carboxamide;hydrochloride
SMILESCc1cc(C)c(/C=C2\C(=O)N(CC3CCC(N)CC3)c3cc(C(=O)NCC#CCc4ccccc4)c(F)cc32)[nH]1.Cl
InChIInChI=1S/C33H35FN4O2.ClH/c1-21-16-22(2)37-30(21)18-27-26-17-29(34)28(32(39)36-15-7-6-10-23-8-4-3-5-9-23)19-31(26)38(33(27)40)20-24-11-13-25(35)14-12-24;/h3-5,8-9,16-19,24-25,37H,10-15,20,35H2,1-2H3,(H,36,39);1H/b27-18-;
InChIKeyDUXKWNZAUZMJBB-WOWWZAAFSA-N
XLogP5.57
TPSA91.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.13
LogP ≤ 55.57
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)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxo-N-(4-phenylbut-2-ynyl)indole-6-carboxamide;hydrochloride?
The IUPAC name of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxo-N-(4-phenylbut-2-ynyl)indole-6-carboxamide;hydrochloride (CID 175970209) is (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxo-N-(4-phenylbut-2-ynyl)indole-6-carboxamide;hydrochloride.
What is the SMILES notation for (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxo-N-(4-phenylbut-2-ynyl)indole-6-carboxamide;hydrochloride?
The canonical SMILES for (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxo-N-(4-phenylbut-2-ynyl)indole-6-carboxamide;hydrochloride is Cc1cc(C)c(/C=C2\C(=O)N(CC3CCC(N)CC3)c3cc(C(=O)NCC#CCc4ccccc4)c(F)cc32)[nH]1.Cl.
What is the InChIKey of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxo-N-(4-phenylbut-2-ynyl)indole-6-carboxamide;hydrochloride?
The InChIKey is DUXKWNZAUZMJBB-WOWWZAAFSA-N. The full InChI is InChI=1S/C33H35FN4O2.ClH/c1-21-16-22(2)37-30(21)18-27-26-17-29(34)28(32(39)36-15-7-6-10-23-8-4-3-5-9-23)19-31(26)38(33(27)40)20-24-11-13-25(35)14-12-24;/h3-5,8-9,16-19,24-25,37H,10-15,20,35H2,1-2H3,(H,36,39);1H/b27-18-;.
What are the key properties of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxo-N-(4-phenylbut-2-ynyl)indole-6-carboxamide;hydrochloride?
(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxo-N-(4-phenylbut-2-ynyl)indole-6-carboxamide;hydrochloride has a molecular weight of 575.13 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 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]-5-fluoro-2-oxo-N-(4-phenylbut-2-ynyl)indole-6-carboxamide;hydrochloride is sourced from PubChem (CID 175970209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).