N'-(methyliminomethyl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylindole-5-carboximidamide

C21H30N6O — CID 145364265

IUPACN'-(methyliminomethyl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylindole-5-carboximidamide
SMILESC/N=C/N=C(\N)c1ccc2c(c1)c(C(C)C)cn2CC(=O)N1CCN(C)CC1
InChIInChI=1S/C21H30N6O/c1-15(2)18-12-27(13-20(28)26-9-7-25(4)8-10-26)19-6-5-16(11-17(18)19)21(22)24-14-23-3/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H2,22,23,24)
InChIKeyQEKRLAWCQNGIJW-UHFFFAOYSA-N
MW382.51 g/mol
LogP1.90
Rot. Bonds5

About N'-(methyliminomethyl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylindole-5-carboximidamide

N'-(methyliminomethyl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylindole-5-carboximidamide (PubChem CID 145364265) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is N'-(methyliminomethyl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylindole-5-carboximidamide.

Molecular Properties

Compound NameN'-(methyliminomethyl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylindole-5-carboximidamide
PubChem CID145364265
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC NameN'-(methyliminomethyl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylindole-5-carboximidamide
SMILESC/N=C/N=C(\N)c1ccc2c(c1)c(C(C)C)cn2CC(=O)N1CCN(C)CC1
InChIInChI=1S/C21H30N6O/c1-15(2)18-12-27(13-20(28)26-9-7-25(4)8-10-26)19-6-5-16(11-17(18)19)21(22)24-14-23-3/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H2,22,23,24)
InChIKeyQEKRLAWCQNGIJW-UHFFFAOYSA-N
XLogP1.90
TPSA79.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(methyliminomethyl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylindole-5-carboximidamide?
The IUPAC name of N'-(methyliminomethyl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylindole-5-carboximidamide (CID 145364265) is N'-(methyliminomethyl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylindole-5-carboximidamide.
What is the SMILES notation for N'-(methyliminomethyl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylindole-5-carboximidamide?
The canonical SMILES for N'-(methyliminomethyl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylindole-5-carboximidamide is C/N=C/N=C(\N)c1ccc2c(c1)c(C(C)C)cn2CC(=O)N1CCN(C)CC1.
What is the InChIKey of N'-(methyliminomethyl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylindole-5-carboximidamide?
The InChIKey is QEKRLAWCQNGIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-15(2)18-12-27(13-20(28)26-9-7-25(4)8-10-26)19-6-5-16(11-17(18)19)21(22)24-14-23-3/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H2,22,23,24).
What are the key properties of N'-(methyliminomethyl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylindole-5-carboximidamide?
N'-(methyliminomethyl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylindole-5-carboximidamide has a molecular weight of 382.51 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(methyliminomethyl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylindole-5-carboximidamide is sourced from PubChem (CID 145364265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).