(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-5-carboxamide;2,2,2-trifluoroacetic acid

C30H35F3N4O4 — CID 175970094

IUPAC(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESC#CCNC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(CC)cc1CC)C(=O)N2CC1CCC(N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N4O2.C2HF3O2/c1-4-13-30-27(33)20-9-12-26-23(15-20)24(16-25-19(5-2)14-22(6-3)31-25)28(34)32(26)17-18-7-10-21(29)11-8-18;3-2(4,5)1(6)7/h1,9,12,14-16,18,21,31H,5-8,10-11,13,17,29H2,2-3H3,(H,30,33);(H,6,7)/b24-16-;
InChIKeyZSWCPSDQIBDPMT-PNNXLEGYSA-N
MW572.63 g/mol
LogP4.54
Rot. Bonds7

About (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-5-carboxamide;2,2,2-trifluoroacetic acid

(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175970094) has the molecular formula C30H35F3N4O4 and a molecular weight of 572.63 g/mol. Its IUPAC name is (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175970094
Molecular FormulaC30H35F3N4O4
Molecular Weight572.63 g/mol
Exact Mass572.26
IUPAC Name(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESC#CCNC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(CC)cc1CC)C(=O)N2CC1CCC(N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N4O2.C2HF3O2/c1-4-13-30-27(33)20-9-12-26-23(15-20)24(16-25-19(5-2)14-22(6-3)31-25)28(34)32(26)17-18-7-10-21(29)11-8-18;3-2(4,5)1(6)7/h1,9,12,14-16,18,21,31H,5-8,10-11,13,17,29H2,2-3H3,(H,30,33);(H,6,7)/b24-16-;
InChIKeyZSWCPSDQIBDPMT-PNNXLEGYSA-N
XLogP4.54
TPSA128.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.63
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 175970094) is (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-5-carboxamide;2,2,2-trifluoroacetic acid is C#CCNC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(CC)cc1CC)C(=O)N2CC1CCC(N)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZSWCPSDQIBDPMT-PNNXLEGYSA-N. The full InChI is InChI=1S/C28H34N4O2.C2HF3O2/c1-4-13-30-27(33)20-9-12-26-23(15-20)24(16-25-19(5-2)14-22(6-3)31-25)28(34)32(26)17-18-7-10-21(29)11-8-18;3-2(4,5)1(6)7/h1,9,12,14-16,18,21,31H,5-8,10-11,13,17,29H2,2-3H3,(H,30,33);(H,6,7)/b24-16-;.
What are the key properties of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-5-carboxamide;2,2,2-trifluoroacetic acid?
(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 572.63 g/mol, XLogP of 4.54, 7 rotatable bonds, 4 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-diethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175970094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).