N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide

C25H31N5O — CID 110997401

IUPACN-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCc1cccc(NC(=O)C2CCCC2)c1
InChIInChI=1S/C25H31N5O/c1-26-25(27-14-13-20-17-28-23-12-5-4-11-22(20)23)29-16-18-7-6-10-21(15-18)30-24(31)19-8-2-3-9-19/h4-7,10-12,15,17,19,28H,2-3,8-9,13-14,16H2,1H3,(H,30,31)(H2,26,27,29)
InChIKeyVBVAYEPWMPOSDO-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.20
Rot. Bonds7

About N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide

N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide (PubChem CID 110997401) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide
PubChem CID110997401
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC NameN-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCc1cccc(NC(=O)C2CCCC2)c1
InChIInChI=1S/C25H31N5O/c1-26-25(27-14-13-20-17-28-23-12-5-4-11-22(20)23)29-16-18-7-6-10-21(15-18)30-24(31)19-8-2-3-9-19/h4-7,10-12,15,17,19,28H,2-3,8-9,13-14,16H2,1H3,(H,30,31)(H2,26,27,29)
InChIKeyVBVAYEPWMPOSDO-UHFFFAOYSA-N
XLogP4.20
TPSA81.31 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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

N-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111882907
N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 110996002
N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 110997536
N-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111149723
N-[3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111417352
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110996583
N-[3-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111888959
4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 110996403
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110996215
N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 110969138
N-[3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111400405
N-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111944566

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide?
The IUPAC name of N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide (CID 110997401) is N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide is C/N=C(/NCCc1c[nH]c2ccccc12)NCc1cccc(NC(=O)C2CCCC2)c1.
What is the InChIKey of N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide?
The InChIKey is VBVAYEPWMPOSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-26-25(27-14-13-20-17-28-23-12-5-4-11-22(20)23)29-16-18-7-6-10-21(15-18)30-24(31)19-8-2-3-9-19/h4-7,10-12,15,17,19,28H,2-3,8-9,13-14,16H2,1H3,(H,30,31)(H2,26,27,29).
What are the key properties of N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide?
N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide has a molecular weight of 417.56 g/mol, XLogP of 4.20, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 110997401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).