1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine

C23H29N5O2 — CID 111925273

IUPAC1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1cc2ccccc2[nH]1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C23H29N5O2/c1-24-23(25-14-18-10-16-6-4-5-7-22(16)26-18)27-17-8-9-28(15-17)19-11-20(29-2)13-21(12-19)30-3/h4-7,10-13,17,26H,8-9,14-15H2,1-3H3,(H2,24,25,27)
InChIKeyVZHAJYBIOVNHJO-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.13
Rot. Bonds6

About 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine (PubChem CID 111925273) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
PubChem CID111925273
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1cc2ccccc2[nH]1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C23H29N5O2/c1-24-23(25-14-18-10-16-6-4-5-7-22(16)26-18)27-17-8-9-28(15-17)19-11-20(29-2)13-21(12-19)30-3/h4-7,10-13,17,26H,8-9,14-15H2,1-3H3,(H2,24,25,27)
InChIKeyVZHAJYBIOVNHJO-UHFFFAOYSA-N
XLogP3.13
TPSA73.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.13
H-Bond Donors ≤ 53
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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Related Compounds

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111925547
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111924739
1-[(4-bromophenyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111978572
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111925418
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111924542
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111924951
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111925581
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine
CID 111925025
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111924480
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111925387
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111925402

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine (CID 111925273) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine is C/N=C(\NCc1cc2ccccc2[nH]1)NC1CCN(c2cc(OC)cc(OC)c2)C1.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine?
The InChIKey is VZHAJYBIOVNHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-24-23(25-14-18-10-16-6-4-5-7-22(16)26-18)27-17-8-9-28(15-17)19-11-20(29-2)13-21(12-19)30-3/h4-7,10-13,17,26H,8-9,14-15H2,1-3H3,(H2,24,25,27).
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine?
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine has a molecular weight of 407.52 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 111925273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).