2-methyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]-1H-indole

C20H26N4+2 — CID 7024265

IUPAC2-methyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]-1H-indole
SMILESCc1[nH]c2ccccc2c1[C@@H](c1ccncc1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C20H24N4/c1-15-19(17-5-3-4-6-18(17)22-15)20(16-7-9-21-10-8-16)24-13-11-23(2)12-14-24/h3-10,20,22H,11-14H2,1-2H3/p+2/t20-/m1/s1
InChIKeyBLYAYCLKDQAOOO-HXUWFJFHSA-P
MW322.46 g/mol
LogP0.37
Rot. Bonds3

About 2-methyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]-1H-indole

2-methyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]-1H-indole (PubChem CID 7024265) has the molecular formula C20H26N4+2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 2-methyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]-1H-indole.

Molecular Properties

Compound Name2-methyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]-1H-indole
PubChem CID7024265
Molecular FormulaC20H26N4+2
Molecular Weight322.46 g/mol
Exact Mass322.21
IUPAC Name2-methyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]-1H-indole
SMILESCc1[nH]c2ccccc2c1[C@@H](c1ccncc1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C20H24N4/c1-15-19(17-5-3-4-6-18(17)22-15)20(16-7-9-21-10-8-16)24-13-11-23(2)12-14-24/h3-10,20,22H,11-14H2,1-2H3/p+2/t20-/m1/s1
InChIKeyBLYAYCLKDQAOOO-HXUWFJFHSA-P
XLogP0.37
TPSA37.56 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[(R)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole
CID 7150241
2-methyl-3-[(S)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole
CID 6984660
3-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-1H-indole
CID 6922720
4-[(2-methyl-1H-indol-3-yl)-pyridin-1-ium-4-ylmethyl]morpholin-4-ium
CID 4065680
2-methyl-3-[(R)-(4-methylphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-indole
CID 7165575
2-methyl-3-[(R)-pyridin-4-yl(pyrrolidin-1-yl)methyl]-1H-indole
CID 830462
N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 1403996
4-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]morpholine
CID 729468
3-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]-2-methyl-1H-indole
CID 7106173
ethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]piperidin-1-ium-4-carboxylate
CID 5190269
3,5-dimethyl-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 3631684
2-bromo-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 4125263

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]-1H-indole?
The IUPAC name of 2-methyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]-1H-indole (CID 7024265) is 2-methyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]-1H-indole.
What is the SMILES notation for 2-methyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]-1H-indole?
The canonical SMILES for 2-methyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]-1H-indole is Cc1[nH]c2ccccc2c1[C@@H](c1ccncc1)[NH+]1CC[NH+](C)CC1.
What is the InChIKey of 2-methyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]-1H-indole?
The InChIKey is BLYAYCLKDQAOOO-HXUWFJFHSA-P. The full InChI is InChI=1S/C20H24N4/c1-15-19(17-5-3-4-6-18(17)22-15)20(16-7-9-21-10-8-16)24-13-11-23(2)12-14-24/h3-10,20,22H,11-14H2,1-2H3/p+2/t20-/m1/s1.
What are the key properties of 2-methyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]-1H-indole?
2-methyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]-1H-indole has a molecular weight of 322.46 g/mol, XLogP of 0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]-1H-indole is sourced from PubChem (CID 7024265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).