(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(9H-pyrido[2,3-b]indol-3-yl)prop-2-enamide

C25H22N4O — CID 71537897

IUPAC(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(9H-pyrido[2,3-b]indol-3-yl)prop-2-enamide
SMILESCN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2[nH]c3ccccc3c2c1
InChIInChI=1S/C25H22N4O/c1-28(16-19-14-18-7-3-6-10-23(18)29(19)2)24(30)12-11-17-13-21-20-8-4-5-9-22(20)27-25(21)26-15-17/h3-15H,16H2,1-2H3,(H,26,27)/b12-11+
InChIKeyQWUIOVAQPZBBFE-VAWYXSNFSA-N
MW394.48 g/mol
LogP4.88
Rot. Bonds4

About (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(9H-pyrido[2,3-b]indol-3-yl)prop-2-enamide

(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(9H-pyrido[2,3-b]indol-3-yl)prop-2-enamide (PubChem CID 71537897) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(9H-pyrido[2,3-b]indol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(9H-pyrido[2,3-b]indol-3-yl)prop-2-enamide
PubChem CID71537897
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(9H-pyrido[2,3-b]indol-3-yl)prop-2-enamide
SMILESCN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2[nH]c3ccccc3c2c1
InChIInChI=1S/C25H22N4O/c1-28(16-19-14-18-7-3-6-10-23(18)29(19)2)24(30)12-11-17-13-21-20-8-4-5-9-22(20)27-25(21)26-15-17/h3-15H,16H2,1-2H3,(H,26,27)/b12-11+
InChIKeyQWUIOVAQPZBBFE-VAWYXSNFSA-N
XLogP4.88
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.88
H-Bond Donors ≤ 51
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 (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(9H-pyrido[2,3-b]indol-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(9H-pyrido[2,3-b]indol-3-yl)prop-2-enamide (CID 71537897) is (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(9H-pyrido[2,3-b]indol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(9H-pyrido[2,3-b]indol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(9H-pyrido[2,3-b]indol-3-yl)prop-2-enamide is CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2[nH]c3ccccc3c2c1.
What is the InChIKey of (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(9H-pyrido[2,3-b]indol-3-yl)prop-2-enamide?
The InChIKey is QWUIOVAQPZBBFE-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H22N4O/c1-28(16-19-14-18-7-3-6-10-23(18)29(19)2)24(30)12-11-17-13-21-20-8-4-5-9-22(20)27-25(21)26-15-17/h3-15H,16H2,1-2H3,(H,26,27)/b12-11+.
What are the key properties of (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(9H-pyrido[2,3-b]indol-3-yl)prop-2-enamide?
(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(9H-pyrido[2,3-b]indol-3-yl)prop-2-enamide has a molecular weight of 394.48 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(9H-pyrido[2,3-b]indol-3-yl)prop-2-enamide is sourced from PubChem (CID 71537897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).