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

C26H30Cl2N4O2 — CID 175970096

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

(3Z)-1-[(4-aminocyclohexyl)methyl]-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride (PubChem CID 175970096) has the molecular formula C26H30Cl2N4O2 and a molecular weight of 501.46 g/mol. Its IUPAC name is (3Z)-1-[(4-aminocyclohexyl)methyl]-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (3Z)-1-[(4-aminocyclohexyl)methyl]-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride
• PubChem CID: 175970096
• Molecular Formula: C26H30Cl2N4O2
• Molecular Weight: 501.46 g/mol
• Exact Mass: 500.17
• IUPAC Name: (3Z)-1-[(4-aminocyclohexyl)methyl]-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride
• SMILES: C#CCNC(=O)c1cc2c(cc1Cl)/C(=C/c1[nH]c(C)cc1C)C(=O)N2CC1CCC(N)CC1.Cl
• InChI: InChI=1S/C26H29ClN4O2.ClH/c1-4-9-29-25(32)21-13-24-19(11-22(21)27)20(12-23-15(2)10-16(3)30-23)26(33)31(24)14-17-5-7-18(28)8-6-17;/h1,10-13,17-18,30H,5-9,14,28H2,2-3H3,(H,29,32);1H/b20-12-
• InChIKey: FTVSOCFJUNZOPR-GRWWMUSUSA-N
• XLogP: 4.47
• TPSA: 91.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(4-aminocyclohexyl)methyl]-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride?

The IUPAC name of (3Z)-1-[(4-aminocyclohexyl)methyl]-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride (CID 175970096) is (3Z)-1-[(4-aminocyclohexyl)methyl]-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride.

What is the SMILES notation for (3Z)-1-[(4-aminocyclohexyl)methyl]-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride?

The canonical SMILES for (3Z)-1-[(4-aminocyclohexyl)methyl]-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride is C#CCNC(=O)c1cc2c(cc1Cl)/C(=C/c1[nH]c(C)cc1C)C(=O)N2CC1CCC(N)CC1.Cl.

What is the InChIKey of (3Z)-1-[(4-aminocyclohexyl)methyl]-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride?

The InChIKey is FTVSOCFJUNZOPR-GRWWMUSUSA-N. The full InChI is InChI=1S/C26H29ClN4O2.ClH/c1-4-9-29-25(32)21-13-24-19(11-22(21)27)20(12-23-15(2)10-16(3)30-23)26(33)31(24)14-17-5-7-18(28)8-6-17;/h1,10-13,17-18,30H,5-9,14,28H2,2-3H3,(H,29,32);1H/b20-12-;.

What are the key properties of (3Z)-1-[(4-aminocyclohexyl)methyl]-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride?

(3Z)-1-[(4-aminocyclohexyl)methyl]-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride has a molecular weight of 501.46 g/mol, XLogP of 4.47, 5 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]-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride is sourced from PubChem (CID 175970096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).