2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine

C24H29N5 — CID 111791088

IUPAC2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CC=CC2)cc1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C24H29N5/c1-2-25-24(26-14-13-20-18-27-23-8-4-3-7-22(20)23)28-17-19-9-11-21(12-10-19)29-15-5-6-16-29/h3-12,18,27H,2,13-17H2,1H3,(H2,25,26,28)
InChIKeyULNXGNQTPDFFPM-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.84
Rot. Bonds7

About 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine

2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine (PubChem CID 111791088) has the molecular formula C24H29N5 and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
PubChem CID111791088
Molecular FormulaC24H29N5
Molecular Weight387.53 g/mol
Exact Mass387.24
IUPAC Name2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CC=CC2)cc1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C24H29N5/c1-2-25-24(26-14-13-20-18-27-23-8-4-3-7-22(20)23)28-17-19-9-11-21(12-10-19)29-15-5-6-16-29/h3-12,18,27H,2,13-17H2,1H3,(H2,25,26,28)
InChIKeyULNXGNQTPDFFPM-UHFFFAOYSA-N
XLogP3.84
TPSA55.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110995466
N,N-diethyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 110995213
4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 110995217
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110996502
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110995439
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 110997307
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 110995225
N-butyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 110995951
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1,3-diethylguanidine
CID 111456453
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-propylguanidine
CID 110996369
1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111753406
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110995228

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine?
The IUPAC name of 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine (CID 111791088) is 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine.
What is the SMILES notation for 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine?
The canonical SMILES for 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine is CCN/C(=N\Cc1ccc(N2CC=CC2)cc1)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine?
The InChIKey is ULNXGNQTPDFFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5/c1-2-25-24(26-14-13-20-18-27-23-8-4-3-7-22(20)23)28-17-19-9-11-21(12-10-19)29-15-5-6-16-29/h3-12,18,27H,2,13-17H2,1H3,(H2,25,26,28).
What are the key properties of 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine?
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine has a molecular weight of 387.53 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine is sourced from PubChem (CID 111791088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).