1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine

C25H33N5O — CID 110996667

IUPAC1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCC(c1cccc(OC)c1)N1CCCC1
InChIInChI=1S/C25H33N5O/c1-26-25(27-13-12-20-17-28-23-11-4-3-10-22(20)23)29-18-24(30-14-5-6-15-30)19-8-7-9-21(16-19)31-2/h3-4,7-11,16-17,24,28H,5-6,12-15,18H2,1-2H3,(H2,26,27,29)
InChIKeySBHKFVBXLHRQIS-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.72
Rot. Bonds8

About 1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine

1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine (PubChem CID 110996667) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
PubChem CID110996667
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCC(c1cccc(OC)c1)N1CCCC1
InChIInChI=1S/C25H33N5O/c1-26-25(27-13-12-20-17-28-23-11-4-3-10-22(20)23)29-18-24(30-14-5-6-15-30)19-8-7-9-21(16-19)31-2/h3-4,7-11,16-17,24,28H,5-6,12-15,18H2,1-2H3,(H2,26,27,29)
InChIKeySBHKFVBXLHRQIS-UHFFFAOYSA-N
XLogP3.72
TPSA64.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-indol-3-yl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 46521724
1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111501791
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111346805
1-[3-(1H-indol-3-yl)propyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111753330
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179730
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111347242
1-(2-methoxy-2-phenylethyl)-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111347015
1-[(2-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111216049
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 110997385
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111346564
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111347348
1-[2-(benzenesulfonyl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111346588

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine (CID 110996667) is 1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine is C/N=C(/NCCc1c[nH]c2ccccc12)NCC(c1cccc(OC)c1)N1CCCC1.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The InChIKey is SBHKFVBXLHRQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O/c1-26-25(27-13-12-20-17-28-23-11-4-3-10-22(20)23)29-18-24(30-14-5-6-15-30)19-8-7-9-21(16-19)31-2/h3-4,7-11,16-17,24,28H,5-6,12-15,18H2,1-2H3,(H2,26,27,29).
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine has a molecular weight of 419.57 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine is sourced from PubChem (CID 110996667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).