N-methyl-N-[(1-methyl-5-phenylmethoxyindol-2-yl)methyl]buta-2,3-dien-1-amine;oxalic acid

C24H26N2O5 — CID 14906010

IUPACN-methyl-N-[(1-methyl-5-phenylmethoxyindol-2-yl)methyl]buta-2,3-dien-1-amine;oxalic acid
SMILESC=C=CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2n1C.O=C(O)C(=O)O
InChIInChI=1S/C22H24N2O.C2H2O4/c1-4-5-13-23(2)16-20-14-19-15-21(11-12-22(19)24(20)3)25-17-18-9-7-6-8-10-18;3-1(4)2(5)6/h5-12,14-15H,1,13,16-17H2,2-3H3;(H,3,4)(H,5,6)
InChIKeyWQSWCKIXEHSNBA-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.69
Rot. Bonds7

About N-methyl-N-[(1-methyl-5-phenylmethoxyindol-2-yl)methyl]buta-2,3-dien-1-amine;oxalic acid

N-methyl-N-[(1-methyl-5-phenylmethoxyindol-2-yl)methyl]buta-2,3-dien-1-amine;oxalic acid (PubChem CID 14906010) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is N-methyl-N-[(1-methyl-5-phenylmethoxyindol-2-yl)methyl]buta-2,3-dien-1-amine;oxalic acid.

Molecular Properties

Compound NameN-methyl-N-[(1-methyl-5-phenylmethoxyindol-2-yl)methyl]buta-2,3-dien-1-amine;oxalic acid
PubChem CID14906010
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC NameN-methyl-N-[(1-methyl-5-phenylmethoxyindol-2-yl)methyl]buta-2,3-dien-1-amine;oxalic acid
SMILESC=C=CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2n1C.O=C(O)C(=O)O
InChIInChI=1S/C22H24N2O.C2H2O4/c1-4-5-13-23(2)16-20-14-19-15-21(11-12-22(19)24(20)3)25-17-18-9-7-6-8-10-18;3-1(4)2(5)6/h5-12,14-15H,1,13,16-17H2,2-3H3;(H,3,4)(H,5,6)
InChIKeyWQSWCKIXEHSNBA-UHFFFAOYSA-N
XLogP3.69
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1-methyl-5-phenylmethoxyindol-2-yl)methyl]buta-2,3-dien-1-amine;oxalic acid?
The IUPAC name of N-methyl-N-[(1-methyl-5-phenylmethoxyindol-2-yl)methyl]buta-2,3-dien-1-amine;oxalic acid (CID 14906010) is N-methyl-N-[(1-methyl-5-phenylmethoxyindol-2-yl)methyl]buta-2,3-dien-1-amine;oxalic acid.
What is the SMILES notation for N-methyl-N-[(1-methyl-5-phenylmethoxyindol-2-yl)methyl]buta-2,3-dien-1-amine;oxalic acid?
The canonical SMILES for N-methyl-N-[(1-methyl-5-phenylmethoxyindol-2-yl)methyl]buta-2,3-dien-1-amine;oxalic acid is C=C=CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2n1C.O=C(O)C(=O)O.
What is the InChIKey of N-methyl-N-[(1-methyl-5-phenylmethoxyindol-2-yl)methyl]buta-2,3-dien-1-amine;oxalic acid?
The InChIKey is WQSWCKIXEHSNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O.C2H2O4/c1-4-5-13-23(2)16-20-14-19-15-21(11-12-22(19)24(20)3)25-17-18-9-7-6-8-10-18;3-1(4)2(5)6/h5-12,14-15H,1,13,16-17H2,2-3H3;(H,3,4)(H,5,6).
What are the key properties of N-methyl-N-[(1-methyl-5-phenylmethoxyindol-2-yl)methyl]buta-2,3-dien-1-amine;oxalic acid?
N-methyl-N-[(1-methyl-5-phenylmethoxyindol-2-yl)methyl]buta-2,3-dien-1-amine;oxalic acid has a molecular weight of 422.48 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-methyl-5-phenylmethoxyindol-2-yl)methyl]buta-2,3-dien-1-amine;oxalic acid is sourced from PubChem (CID 14906010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).