N',N'-diethyl-N-methylethane-1,2-diamine;ethane;formaldehyde;N-[3-[[(3Z)-2-oxo-3-[2-[[(Z)-pent-2-en-2-yl]amino]propylidene]-1H-indol-6-yl]amino]phenyl]benzamide

C39H56N6O3 — CID 143229216

IUPACN',N'-diethyl-N-methylethane-1,2-diamine;ethane;formaldehyde;N-[3-[[(3Z)-2-oxo-3-[2-[[(Z)-pent-2-en-2-yl]amino]propylidene]-1H-indol-6-yl]amino]phenyl]benzamide
SMILESC=O.CC.CC/C=C(/C)NC(C)/C=C1\C(=O)Nc2cc(Nc3cccc(NC(=O)c4ccccc4)c3)ccc21.CCN(CC)CCNC
InChIInChI=1S/C29H30N4O2.C7H18N2.C2H6.CH2O/c1-4-9-19(2)30-20(3)16-26-25-15-14-24(18-27(25)33-29(26)35)31-22-12-8-13-23(17-22)32-28(34)21-10-6-5-7-11-21;1-4-9(5-2)7-6-8-3;2*1-2/h5-18,20,30-31H,4H2,1-3H3,(H,32,34)(H,33,35);8H,4-7H2,1-3H3;1-2H3;1H2/b19-9-,26-16-;;;
InChIKeyKPJDNWFXHLHLOZ-LVZXAXNESA-N
MW656.92 g/mol
LogP7.70
Rot. Bonds13

About N',N'-diethyl-N-methylethane-1,2-diamine;ethane;formaldehyde;N-[3-[[(3Z)-2-oxo-3-[2-[[(Z)-pent-2-en-2-yl]amino]propylidene]-1H-indol-6-yl]amino]phenyl]benzamide

N',N'-diethyl-N-methylethane-1,2-diamine;ethane;formaldehyde;N-[3-[[(3Z)-2-oxo-3-[2-[[(Z)-pent-2-en-2-yl]amino]propylidene]-1H-indol-6-yl]amino]phenyl]benzamide (PubChem CID 143229216) has the molecular formula C39H56N6O3 and a molecular weight of 656.92 g/mol. Its IUPAC name is N',N'-diethyl-N-methylethane-1,2-diamine;ethane;formaldehyde;N-[3-[[(3Z)-2-oxo-3-[2-[[(Z)-pent-2-en-2-yl]amino]propylidene]-1H-indol-6-yl]amino]phenyl]benzamide.

Molecular Properties

Compound NameN',N'-diethyl-N-methylethane-1,2-diamine;ethane;formaldehyde;N-[3-[[(3Z)-2-oxo-3-[2-[[(Z)-pent-2-en-2-yl]amino]propylidene]-1H-indol-6-yl]amino]phenyl]benzamide
PubChem CID143229216
Molecular FormulaC39H56N6O3
Molecular Weight656.92 g/mol
Exact Mass656.44
IUPAC NameN',N'-diethyl-N-methylethane-1,2-diamine;ethane;formaldehyde;N-[3-[[(3Z)-2-oxo-3-[2-[[(Z)-pent-2-en-2-yl]amino]propylidene]-1H-indol-6-yl]amino]phenyl]benzamide
SMILESC=O.CC.CC/C=C(/C)NC(C)/C=C1\C(=O)Nc2cc(Nc3cccc(NC(=O)c4ccccc4)c3)ccc21.CCN(CC)CCNC
InChIInChI=1S/C29H30N4O2.C7H18N2.C2H6.CH2O/c1-4-9-19(2)30-20(3)16-26-25-15-14-24(18-27(25)33-29(26)35)31-22-12-8-13-23(17-22)32-28(34)21-10-6-5-7-11-21;1-4-9(5-2)7-6-8-3;2*1-2/h5-18,20,30-31H,4H2,1-3H3,(H,32,34)(H,33,35);8H,4-7H2,1-3H3;1-2H3;1H2/b19-9-,26-16-;;;
InChIKeyKPJDNWFXHLHLOZ-LVZXAXNESA-N
XLogP7.70
TPSA114.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.92
LogP ≤ 57.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 N',N'-diethyl-N-methylethane-1,2-diamine;ethane;formaldehyde;N-[3-[[(3Z)-2-oxo-3-[2-[[(Z)-pent-2-en-2-yl]amino]propylidene]-1H-indol-6-yl]amino]phenyl]benzamide?
The IUPAC name of N',N'-diethyl-N-methylethane-1,2-diamine;ethane;formaldehyde;N-[3-[[(3Z)-2-oxo-3-[2-[[(Z)-pent-2-en-2-yl]amino]propylidene]-1H-indol-6-yl]amino]phenyl]benzamide (CID 143229216) is N',N'-diethyl-N-methylethane-1,2-diamine;ethane;formaldehyde;N-[3-[[(3Z)-2-oxo-3-[2-[[(Z)-pent-2-en-2-yl]amino]propylidene]-1H-indol-6-yl]amino]phenyl]benzamide.
What is the SMILES notation for N',N'-diethyl-N-methylethane-1,2-diamine;ethane;formaldehyde;N-[3-[[(3Z)-2-oxo-3-[2-[[(Z)-pent-2-en-2-yl]amino]propylidene]-1H-indol-6-yl]amino]phenyl]benzamide?
The canonical SMILES for N',N'-diethyl-N-methylethane-1,2-diamine;ethane;formaldehyde;N-[3-[[(3Z)-2-oxo-3-[2-[[(Z)-pent-2-en-2-yl]amino]propylidene]-1H-indol-6-yl]amino]phenyl]benzamide is C=O.CC.CC/C=C(/C)NC(C)/C=C1\C(=O)Nc2cc(Nc3cccc(NC(=O)c4ccccc4)c3)ccc21.CCN(CC)CCNC.
What is the InChIKey of N',N'-diethyl-N-methylethane-1,2-diamine;ethane;formaldehyde;N-[3-[[(3Z)-2-oxo-3-[2-[[(Z)-pent-2-en-2-yl]amino]propylidene]-1H-indol-6-yl]amino]phenyl]benzamide?
The InChIKey is KPJDNWFXHLHLOZ-LVZXAXNESA-N. The full InChI is InChI=1S/C29H30N4O2.C7H18N2.C2H6.CH2O/c1-4-9-19(2)30-20(3)16-26-25-15-14-24(18-27(25)33-29(26)35)31-22-12-8-13-23(17-22)32-28(34)21-10-6-5-7-11-21;1-4-9(5-2)7-6-8-3;2*1-2/h5-18,20,30-31H,4H2,1-3H3,(H,32,34)(H,33,35);8H,4-7H2,1-3H3;1-2H3;1H2/b19-9-,26-16-;;;.
What are the key properties of N',N'-diethyl-N-methylethane-1,2-diamine;ethane;formaldehyde;N-[3-[[(3Z)-2-oxo-3-[2-[[(Z)-pent-2-en-2-yl]amino]propylidene]-1H-indol-6-yl]amino]phenyl]benzamide?
N',N'-diethyl-N-methylethane-1,2-diamine;ethane;formaldehyde;N-[3-[[(3Z)-2-oxo-3-[2-[[(Z)-pent-2-en-2-yl]amino]propylidene]-1H-indol-6-yl]amino]phenyl]benzamide has a molecular weight of 656.92 g/mol, XLogP of 7.70, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-methylethane-1,2-diamine;ethane;formaldehyde;N-[3-[[(3Z)-2-oxo-3-[2-[[(Z)-pent-2-en-2-yl]amino]propylidene]-1H-indol-6-yl]amino]phenyl]benzamide is sourced from PubChem (CID 143229216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).