3-[3-[[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide

C21H27N5O — CID 46983762

IUPAC3-[3-[[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide
SMILESNC(=O)CCn1cc(CNCCc2n[nH]c3c2CCCC3)c2ccccc21
InChIInChI=1S/C21H27N5O/c22-21(27)10-12-26-14-15(16-5-2-4-8-20(16)26)13-23-11-9-19-17-6-1-3-7-18(17)24-25-19/h2,4-5,8,14,23H,1,3,6-7,9-13H2,(H2,22,27)(H,24,25)
InChIKeyODWSVPHTFHYCLQ-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.45
Rot. Bonds8

About 3-[3-[[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide

3-[3-[[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide (PubChem CID 46983762) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-[3-[[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide.

Molecular Properties

Compound Name3-[3-[[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide
PubChem CID46983762
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name3-[3-[[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide
SMILESNC(=O)CCn1cc(CNCCc2n[nH]c3c2CCCC3)c2ccccc21
InChIInChI=1S/C21H27N5O/c22-21(27)10-12-26-14-15(16-5-2-4-8-20(16)26)13-23-11-9-19-17-6-1-3-7-18(17)24-25-19/h2,4-5,8,14,23H,1,3,6-7,9-13H2,(H2,22,27)(H,24,25)
InChIKeyODWSVPHTFHYCLQ-UHFFFAOYSA-N
XLogP2.45
TPSA88.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide?
The IUPAC name of 3-[3-[[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide (CID 46983762) is 3-[3-[[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide.
What is the SMILES notation for 3-[3-[[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide?
The canonical SMILES for 3-[3-[[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide is NC(=O)CCn1cc(CNCCc2n[nH]c3c2CCCC3)c2ccccc21.
What is the InChIKey of 3-[3-[[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide?
The InChIKey is ODWSVPHTFHYCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c22-21(27)10-12-26-14-15(16-5-2-4-8-20(16)26)13-23-11-9-19-17-6-1-3-7-18(17)24-25-19/h2,4-5,8,14,23H,1,3,6-7,9-13H2,(H2,22,27)(H,24,25).
What are the key properties of 3-[3-[[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide?
3-[3-[[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide has a molecular weight of 365.48 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide is sourced from PubChem (CID 46983762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).