2-formyl-N,N-dimethyl-9-[(4-methylphenyl)methyl]-7-(prop-2-enoylamino)-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide

C26H28N4O3 — CID 166835301

IUPAC2-formyl-N,N-dimethyl-9-[(4-methylphenyl)methyl]-7-(prop-2-enoylamino)-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide
SMILESC=CC(=O)Nc1ccc2c3c(n(Cc4ccc(C)cc4)c2c1)CN(C=O)CC3C(=O)N(C)C
InChIInChI=1S/C26H28N4O3/c1-5-24(32)27-19-10-11-20-22(12-19)30(13-18-8-6-17(2)7-9-18)23-15-29(16-31)14-21(25(20)23)26(33)28(3)4/h5-12,16,21H,1,13-15H2,2-4H3,(H,27,32)
InChIKeyPPVMIAMRYDENCM-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.27
Rot. Bonds6

About 2-formyl-N,N-dimethyl-9-[(4-methylphenyl)methyl]-7-(prop-2-enoylamino)-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide

2-formyl-N,N-dimethyl-9-[(4-methylphenyl)methyl]-7-(prop-2-enoylamino)-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide (PubChem CID 166835301) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-formyl-N,N-dimethyl-9-[(4-methylphenyl)methyl]-7-(prop-2-enoylamino)-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide.

Molecular Properties

Compound Name2-formyl-N,N-dimethyl-9-[(4-methylphenyl)methyl]-7-(prop-2-enoylamino)-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide
PubChem CID166835301
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name2-formyl-N,N-dimethyl-9-[(4-methylphenyl)methyl]-7-(prop-2-enoylamino)-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide
SMILESC=CC(=O)Nc1ccc2c3c(n(Cc4ccc(C)cc4)c2c1)CN(C=O)CC3C(=O)N(C)C
InChIInChI=1S/C26H28N4O3/c1-5-24(32)27-19-10-11-20-22(12-19)30(13-18-8-6-17(2)7-9-18)23-15-29(16-31)14-21(25(20)23)26(33)28(3)4/h5-12,16,21H,1,13-15H2,2-4H3,(H,27,32)
InChIKeyPPVMIAMRYDENCM-UHFFFAOYSA-N
XLogP3.27
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-N,N-dimethyl-9-[(4-methylphenyl)methyl]-7-(prop-2-enoylamino)-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide?
The IUPAC name of 2-formyl-N,N-dimethyl-9-[(4-methylphenyl)methyl]-7-(prop-2-enoylamino)-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide (CID 166835301) is 2-formyl-N,N-dimethyl-9-[(4-methylphenyl)methyl]-7-(prop-2-enoylamino)-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide.
What is the SMILES notation for 2-formyl-N,N-dimethyl-9-[(4-methylphenyl)methyl]-7-(prop-2-enoylamino)-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide?
The canonical SMILES for 2-formyl-N,N-dimethyl-9-[(4-methylphenyl)methyl]-7-(prop-2-enoylamino)-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide is C=CC(=O)Nc1ccc2c3c(n(Cc4ccc(C)cc4)c2c1)CN(C=O)CC3C(=O)N(C)C.
What is the InChIKey of 2-formyl-N,N-dimethyl-9-[(4-methylphenyl)methyl]-7-(prop-2-enoylamino)-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide?
The InChIKey is PPVMIAMRYDENCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-5-24(32)27-19-10-11-20-22(12-19)30(13-18-8-6-17(2)7-9-18)23-15-29(16-31)14-21(25(20)23)26(33)28(3)4/h5-12,16,21H,1,13-15H2,2-4H3,(H,27,32).
What are the key properties of 2-formyl-N,N-dimethyl-9-[(4-methylphenyl)methyl]-7-(prop-2-enoylamino)-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide?
2-formyl-N,N-dimethyl-9-[(4-methylphenyl)methyl]-7-(prop-2-enoylamino)-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-N,N-dimethyl-9-[(4-methylphenyl)methyl]-7-(prop-2-enoylamino)-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide is sourced from PubChem (CID 166835301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).