(3Z)-1-[(4-aminocyclohexyl)methyl]-N-[2-(dimethylamino)ethyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxoindole-6-carboxamide

C27H36FN5O2 — CID 175970042

IUPAC(3Z)-1-[(4-aminocyclohexyl)methyl]-N-[2-(dimethylamino)ethyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxoindole-6-carboxamide
SMILESCc1cc(C)c(/C=C2\C(=O)N(CC3CCC(N)CC3)c3cc(C(=O)NCCN(C)C)c(F)cc32)[nH]1
InChIInChI=1S/C27H36FN5O2/c1-16-11-17(2)31-24(16)13-21-20-12-23(28)22(26(34)30-9-10-32(3)4)14-25(20)33(27(21)35)15-18-5-7-19(29)8-6-18/h11-14,18-19,31H,5-10,15,29H2,1-4H3,(H,30,34)/b21-13-
InChIKeyMKTPILIYQOHMLY-BKUYFWCQSA-N
MW481.62 g/mol
LogP3.47
Rot. Bonds7

About (3Z)-1-[(4-aminocyclohexyl)methyl]-N-[2-(dimethylamino)ethyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxoindole-6-carboxamide

(3Z)-1-[(4-aminocyclohexyl)methyl]-N-[2-(dimethylamino)ethyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxoindole-6-carboxamide (PubChem CID 175970042) has the molecular formula C27H36FN5O2 and a molecular weight of 481.62 g/mol. Its IUPAC name is (3Z)-1-[(4-aminocyclohexyl)methyl]-N-[2-(dimethylamino)ethyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxoindole-6-carboxamide.

Molecular Properties

Compound Name(3Z)-1-[(4-aminocyclohexyl)methyl]-N-[2-(dimethylamino)ethyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxoindole-6-carboxamide
PubChem CID175970042
Molecular FormulaC27H36FN5O2
Molecular Weight481.62 g/mol
Exact Mass481.29
IUPAC Name(3Z)-1-[(4-aminocyclohexyl)methyl]-N-[2-(dimethylamino)ethyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxoindole-6-carboxamide
SMILESCc1cc(C)c(/C=C2\C(=O)N(CC3CCC(N)CC3)c3cc(C(=O)NCCN(C)C)c(F)cc32)[nH]1
InChIInChI=1S/C27H36FN5O2/c1-16-11-17(2)31-24(16)13-21-20-12-23(28)22(26(34)30-9-10-32(3)4)14-25(20)33(27(21)35)15-18-5-7-19(29)8-6-18/h11-14,18-19,31H,5-10,15,29H2,1-4H3,(H,30,34)/b21-13-
InChIKeyMKTPILIYQOHMLY-BKUYFWCQSA-N
XLogP3.47
TPSA94.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z)-1-[(4-aminocyclohexyl)methyl]-N-[2-(dimethylamino)ethyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxoindole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(4-aminocyclohexyl)methyl]-N-[2-(dimethylamino)ethyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxoindole-6-carboxamide?
The IUPAC name of (3Z)-1-[(4-aminocyclohexyl)methyl]-N-[2-(dimethylamino)ethyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxoindole-6-carboxamide (CID 175970042) is (3Z)-1-[(4-aminocyclohexyl)methyl]-N-[2-(dimethylamino)ethyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxoindole-6-carboxamide.
What is the SMILES notation for (3Z)-1-[(4-aminocyclohexyl)methyl]-N-[2-(dimethylamino)ethyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxoindole-6-carboxamide?
The canonical SMILES for (3Z)-1-[(4-aminocyclohexyl)methyl]-N-[2-(dimethylamino)ethyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxoindole-6-carboxamide is Cc1cc(C)c(/C=C2\C(=O)N(CC3CCC(N)CC3)c3cc(C(=O)NCCN(C)C)c(F)cc32)[nH]1.
What is the InChIKey of (3Z)-1-[(4-aminocyclohexyl)methyl]-N-[2-(dimethylamino)ethyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxoindole-6-carboxamide?
The InChIKey is MKTPILIYQOHMLY-BKUYFWCQSA-N. The full InChI is InChI=1S/C27H36FN5O2/c1-16-11-17(2)31-24(16)13-21-20-12-23(28)22(26(34)30-9-10-32(3)4)14-25(20)33(27(21)35)15-18-5-7-19(29)8-6-18/h11-14,18-19,31H,5-10,15,29H2,1-4H3,(H,30,34)/b21-13-.
What are the key properties of (3Z)-1-[(4-aminocyclohexyl)methyl]-N-[2-(dimethylamino)ethyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxoindole-6-carboxamide?
(3Z)-1-[(4-aminocyclohexyl)methyl]-N-[2-(dimethylamino)ethyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxoindole-6-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[(4-aminocyclohexyl)methyl]-N-[2-(dimethylamino)ethyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-2-oxoindole-6-carboxamide is sourced from PubChem (CID 175970042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).