4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7-(propan-2-ylamino)-9H-carbazole-1-carboxamide

C26H26N4O2 — CID 130362453

IUPAC4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7-(propan-2-ylamino)-9H-carbazole-1-carboxamide
SMILESC=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(NC(C)C)ccc4c23)c1C
InChIInChI=1S/C26H26N4O2/c1-5-23(31)29-21-8-6-7-17(15(21)4)18-11-12-20(26(27)32)25-24(18)19-10-9-16(28-14(2)3)13-22(19)30-25/h5-14,28,30H,1H2,2-4H3,(H2,27,32)(H,29,31)
InChIKeyOABHEPRSPZEEEG-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.34
Rot. Bonds6

About 4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7-(propan-2-ylamino)-9H-carbazole-1-carboxamide

4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7-(propan-2-ylamino)-9H-carbazole-1-carboxamide (PubChem CID 130362453) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7-(propan-2-ylamino)-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7-(propan-2-ylamino)-9H-carbazole-1-carboxamide
PubChem CID130362453
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7-(propan-2-ylamino)-9H-carbazole-1-carboxamide
SMILESC=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(NC(C)C)ccc4c23)c1C
InChIInChI=1S/C26H26N4O2/c1-5-23(31)29-21-8-6-7-17(15(21)4)18-11-12-20(26(27)32)25-24(18)19-10-9-16(28-14(2)3)13-22(19)30-25/h5-14,28,30H,1H2,2-4H3,(H2,27,32)(H,29,31)
InChIKeyOABHEPRSPZEEEG-UHFFFAOYSA-N
XLogP5.34
TPSA100.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7-(propan-2-ylamino)-9H-carbazole-1-carboxamide?
The IUPAC name of 4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7-(propan-2-ylamino)-9H-carbazole-1-carboxamide (CID 130362453) is 4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7-(propan-2-ylamino)-9H-carbazole-1-carboxamide.
What is the SMILES notation for 4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7-(propan-2-ylamino)-9H-carbazole-1-carboxamide?
The canonical SMILES for 4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7-(propan-2-ylamino)-9H-carbazole-1-carboxamide is C=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(NC(C)C)ccc4c23)c1C.
What is the InChIKey of 4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7-(propan-2-ylamino)-9H-carbazole-1-carboxamide?
The InChIKey is OABHEPRSPZEEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-5-23(31)29-21-8-6-7-17(15(21)4)18-11-12-20(26(27)32)25-24(18)19-10-9-16(28-14(2)3)13-22(19)30-25/h5-14,28,30H,1H2,2-4H3,(H2,27,32)(H,29,31).
What are the key properties of 4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7-(propan-2-ylamino)-9H-carbazole-1-carboxamide?
4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7-(propan-2-ylamino)-9H-carbazole-1-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 5.34, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7-(propan-2-ylamino)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 130362453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).