2-methyl-3-[(S)-(4-phenylpiperazin-1-ium-1-yl)-pyridin-2-ylmethyl]-1H-indole

C25H27N4+ — CID 7113557

IUPAC2-methyl-3-[(S)-(4-phenylpiperazin-1-ium-1-yl)-pyridin-2-ylmethyl]-1H-indole
SMILESCc1[nH]c2ccccc2c1[C@@H](c1ccccn1)[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H26N4/c1-19-24(21-11-5-6-12-22(21)27-19)25(23-13-7-8-14-26-23)29-17-15-28(16-18-29)20-9-3-2-4-10-20/h2-14,25,27H,15-18H2,1H3/p+1/t25-/m1/s1
InChIKeyDUHNMPWAWHWCHD-RUZDIDTESA-O
MW383.52 g/mol
LogP3.37
Rot. Bonds4

About 2-methyl-3-[(S)-(4-phenylpiperazin-1-ium-1-yl)-pyridin-2-ylmethyl]-1H-indole

2-methyl-3-[(S)-(4-phenylpiperazin-1-ium-1-yl)-pyridin-2-ylmethyl]-1H-indole (PubChem CID 7113557) has the molecular formula C25H27N4+ and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-methyl-3-[(S)-(4-phenylpiperazin-1-ium-1-yl)-pyridin-2-ylmethyl]-1H-indole.

Molecular Properties

Compound Name2-methyl-3-[(S)-(4-phenylpiperazin-1-ium-1-yl)-pyridin-2-ylmethyl]-1H-indole
PubChem CID7113557
Molecular FormulaC25H27N4+
Molecular Weight383.52 g/mol
Exact Mass383.22
IUPAC Name2-methyl-3-[(S)-(4-phenylpiperazin-1-ium-1-yl)-pyridin-2-ylmethyl]-1H-indole
SMILESCc1[nH]c2ccccc2c1[C@@H](c1ccccn1)[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H26N4/c1-19-24(21-11-5-6-12-22(21)27-19)25(23-13-7-8-14-26-23)29-17-15-28(16-18-29)20-9-3-2-4-10-20/h2-14,25,27H,15-18H2,1H3/p+1/t25-/m1/s1
InChIKeyDUHNMPWAWHWCHD-RUZDIDTESA-O
XLogP3.37
TPSA36.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]-2-methyl-1H-indole
CID 7106173
3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]-2-methyl-1H-indole
CID 5182882
ethyl 1-[(R)-(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]piperidin-1-ium-4-carboxylate
CID 6988624
(S)-(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethanol
CID 696635
2-methyl-3-[(S)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole
CID 6984660
3-[(4-ethylpiperazin-1-yl)-pyridin-2-ylmethyl]-2-methyl-1H-indole
CID 5056524
2-methyl-3-[(S)-(4-phenylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole
CID 1251311
4-methyl-N-[(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]aniline
CID 4124907
3-[imidazol-1-yl(pyridin-2-yl)methyl]-2-methyl-1H-indole
CID 110453783
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 42535984
2-methyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]-1H-indole
CID 7024265
2-methyl-3-[(R)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole
CID 7150241

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(S)-(4-phenylpiperazin-1-ium-1-yl)-pyridin-2-ylmethyl]-1H-indole?
The IUPAC name of 2-methyl-3-[(S)-(4-phenylpiperazin-1-ium-1-yl)-pyridin-2-ylmethyl]-1H-indole (CID 7113557) is 2-methyl-3-[(S)-(4-phenylpiperazin-1-ium-1-yl)-pyridin-2-ylmethyl]-1H-indole.
What is the SMILES notation for 2-methyl-3-[(S)-(4-phenylpiperazin-1-ium-1-yl)-pyridin-2-ylmethyl]-1H-indole?
The canonical SMILES for 2-methyl-3-[(S)-(4-phenylpiperazin-1-ium-1-yl)-pyridin-2-ylmethyl]-1H-indole is Cc1[nH]c2ccccc2c1[C@@H](c1ccccn1)[NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-methyl-3-[(S)-(4-phenylpiperazin-1-ium-1-yl)-pyridin-2-ylmethyl]-1H-indole?
The InChIKey is DUHNMPWAWHWCHD-RUZDIDTESA-O. The full InChI is InChI=1S/C25H26N4/c1-19-24(21-11-5-6-12-22(21)27-19)25(23-13-7-8-14-26-23)29-17-15-28(16-18-29)20-9-3-2-4-10-20/h2-14,25,27H,15-18H2,1H3/p+1/t25-/m1/s1.
What are the key properties of 2-methyl-3-[(S)-(4-phenylpiperazin-1-ium-1-yl)-pyridin-2-ylmethyl]-1H-indole?
2-methyl-3-[(S)-(4-phenylpiperazin-1-ium-1-yl)-pyridin-2-ylmethyl]-1H-indole has a molecular weight of 383.52 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(S)-(4-phenylpiperazin-1-ium-1-yl)-pyridin-2-ylmethyl]-1H-indole is sourced from PubChem (CID 7113557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).