2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine

C25H29N5O — CID 150785328

IUPAC2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine
SMILESCN1CCC(OC(c2cccc(C#CCN=C(N)N)c2)c2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C25H29N5O/c1-30-14-11-21(12-15-30)31-24(23-17-19-8-2-3-10-22(19)29-23)20-9-4-6-18(16-20)7-5-13-28-25(26)27/h2-4,6,8-10,16-17,21,24,29H,11-15H2,1H3,(H4,26,27,28)
InChIKeyKCSORRSFNCJVAY-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.99
Rot. Bonds5

About 2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine

2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine (PubChem CID 150785328) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine.

Molecular Properties

Compound Name2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine
PubChem CID150785328
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine
SMILESCN1CCC(OC(c2cccc(C#CCN=C(N)N)c2)c2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C25H29N5O/c1-30-14-11-21(12-15-30)31-24(23-17-19-8-2-3-10-22(19)29-23)20-9-4-6-18(16-20)7-5-13-28-25(26)27/h2-4,6,8-10,16-17,21,24,29H,11-15H2,1H3,(H4,26,27,28)
InChIKeyKCSORRSFNCJVAY-UHFFFAOYSA-N
XLogP2.99
TPSA92.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.99
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine?
The IUPAC name of 2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine (CID 150785328) is 2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine.
What is the SMILES notation for 2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine?
The canonical SMILES for 2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine is CN1CCC(OC(c2cccc(C#CCN=C(N)N)c2)c2cc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine?
The InChIKey is KCSORRSFNCJVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O/c1-30-14-11-21(12-15-30)31-24(23-17-19-8-2-3-10-22(19)29-23)20-9-4-6-18(16-20)7-5-13-28-25(26)27/h2-4,6,8-10,16-17,21,24,29H,11-15H2,1H3,(H4,26,27,28).
What are the key properties of 2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine?
2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine has a molecular weight of 415.54 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine is sourced from PubChem (CID 150785328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).