(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-methylphenyl)-2-oxo-N-prop-2-ynylindole-6-carboxamide

C26H23N3O2 — CID 170781789

IUPAC(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-methylphenyl)-2-oxo-N-prop-2-ynylindole-6-carboxamide
SMILESC#CCNC(=O)c1ccc2c(c1)N(c1ccccc1C)C(=O)/C2=C\c1[nH]c(C)cc1C
InChIInChI=1S/C26H23N3O2/c1-5-12-27-25(30)19-10-11-20-21(15-22-17(3)13-18(4)28-22)26(31)29(24(20)14-19)23-9-7-6-8-16(23)2/h1,6-11,13-15,28H,12H2,2-4H3,(H,27,30)/b21-15-
InChIKeySRPPUHJMMXPXFW-QNGOZBTKSA-N
MW409.49 g/mol
LogP4.52
Rot. Bonds4

About (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-methylphenyl)-2-oxo-N-prop-2-ynylindole-6-carboxamide

(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-methylphenyl)-2-oxo-N-prop-2-ynylindole-6-carboxamide (PubChem CID 170781789) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-methylphenyl)-2-oxo-N-prop-2-ynylindole-6-carboxamide.

Molecular Properties

Compound Name(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-methylphenyl)-2-oxo-N-prop-2-ynylindole-6-carboxamide
PubChem CID170781789
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC Name(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-methylphenyl)-2-oxo-N-prop-2-ynylindole-6-carboxamide
SMILESC#CCNC(=O)c1ccc2c(c1)N(c1ccccc1C)C(=O)/C2=C\c1[nH]c(C)cc1C
InChIInChI=1S/C26H23N3O2/c1-5-12-27-25(30)19-10-11-20-21(15-22-17(3)13-18(4)28-22)26(31)29(24(20)14-19)23-9-7-6-8-16(23)2/h1,6-11,13-15,28H,12H2,2-4H3,(H,27,30)/b21-15-
InChIKeySRPPUHJMMXPXFW-QNGOZBTKSA-N
XLogP4.52
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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]-1-(2-methylphenyl)-2-oxo-N-prop-2-ynylindole-6-carboxamide?
The IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-methylphenyl)-2-oxo-N-prop-2-ynylindole-6-carboxamide (CID 170781789) is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-methylphenyl)-2-oxo-N-prop-2-ynylindole-6-carboxamide.
What is the SMILES notation for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-methylphenyl)-2-oxo-N-prop-2-ynylindole-6-carboxamide?
The canonical SMILES for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-methylphenyl)-2-oxo-N-prop-2-ynylindole-6-carboxamide is C#CCNC(=O)c1ccc2c(c1)N(c1ccccc1C)C(=O)/C2=C\c1[nH]c(C)cc1C.
What is the InChIKey of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-methylphenyl)-2-oxo-N-prop-2-ynylindole-6-carboxamide?
The InChIKey is SRPPUHJMMXPXFW-QNGOZBTKSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-5-12-27-25(30)19-10-11-20-21(15-22-17(3)13-18(4)28-22)26(31)29(24(20)14-19)23-9-7-6-8-16(23)2/h1,6-11,13-15,28H,12H2,2-4H3,(H,27,30)/b21-15-.
What are the key properties of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-methylphenyl)-2-oxo-N-prop-2-ynylindole-6-carboxamide?
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-methylphenyl)-2-oxo-N-prop-2-ynylindole-6-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-methylphenyl)-2-oxo-N-prop-2-ynylindole-6-carboxamide is sourced from PubChem (CID 170781789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).