N-[[3-(3-phenylpropyl)-1,2,4,9-tetrahydrocarbazol-3-yl]methyl]-1-pyridin-2-ylmethanamine

C28H31N3 — CID 10287683

IUPACN-[[3-(3-phenylpropyl)-1,2,4,9-tetrahydrocarbazol-3-yl]methyl]-1-pyridin-2-ylmethanamine
SMILESc1ccc(CCCC2(CNCc3ccccn3)CCc3[nH]c4ccccc4c3C2)cc1
InChIInChI=1S/C28H31N3/c1-2-9-22(10-3-1)11-8-16-28(21-29-20-23-12-6-7-18-30-23)17-15-27-25(19-28)24-13-4-5-14-26(24)31-27/h1-7,9-10,12-14,18,29,31H,8,11,15-17,19-21H2
InChIKeyFLISZHCAWTUIGA-UHFFFAOYSA-N
MW409.58 g/mol
LogP5.85
Rot. Bonds8

About N-[[3-(3-phenylpropyl)-1,2,4,9-tetrahydrocarbazol-3-yl]methyl]-1-pyridin-2-ylmethanamine

N-[[3-(3-phenylpropyl)-1,2,4,9-tetrahydrocarbazol-3-yl]methyl]-1-pyridin-2-ylmethanamine (PubChem CID 10287683) has the molecular formula C28H31N3 and a molecular weight of 409.58 g/mol. Its IUPAC name is N-[[3-(3-phenylpropyl)-1,2,4,9-tetrahydrocarbazol-3-yl]methyl]-1-pyridin-2-ylmethanamine.

Molecular Properties

Compound NameN-[[3-(3-phenylpropyl)-1,2,4,9-tetrahydrocarbazol-3-yl]methyl]-1-pyridin-2-ylmethanamine
PubChem CID10287683
Molecular FormulaC28H31N3
Molecular Weight409.58 g/mol
Exact Mass409.25
IUPAC NameN-[[3-(3-phenylpropyl)-1,2,4,9-tetrahydrocarbazol-3-yl]methyl]-1-pyridin-2-ylmethanamine
SMILESc1ccc(CCCC2(CNCc3ccccn3)CCc3[nH]c4ccccc4c3C2)cc1
InChIInChI=1S/C28H31N3/c1-2-9-22(10-3-1)11-8-16-28(21-29-20-23-12-6-7-18-30-23)17-15-27-25(19-28)24-13-4-5-14-26(24)31-27/h1-7,9-10,12-14,18,29,31H,8,11,15-17,19-21H2
InChIKeyFLISZHCAWTUIGA-UHFFFAOYSA-N
XLogP5.85
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.58
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-phenylpropyl)-1,2,4,9-tetrahydrocarbazol-3-yl]methyl]-1-pyridin-2-ylmethanamine?
The IUPAC name of N-[[3-(3-phenylpropyl)-1,2,4,9-tetrahydrocarbazol-3-yl]methyl]-1-pyridin-2-ylmethanamine (CID 10287683) is N-[[3-(3-phenylpropyl)-1,2,4,9-tetrahydrocarbazol-3-yl]methyl]-1-pyridin-2-ylmethanamine.
What is the SMILES notation for N-[[3-(3-phenylpropyl)-1,2,4,9-tetrahydrocarbazol-3-yl]methyl]-1-pyridin-2-ylmethanamine?
The canonical SMILES for N-[[3-(3-phenylpropyl)-1,2,4,9-tetrahydrocarbazol-3-yl]methyl]-1-pyridin-2-ylmethanamine is c1ccc(CCCC2(CNCc3ccccn3)CCc3[nH]c4ccccc4c3C2)cc1.
What is the InChIKey of N-[[3-(3-phenylpropyl)-1,2,4,9-tetrahydrocarbazol-3-yl]methyl]-1-pyridin-2-ylmethanamine?
The InChIKey is FLISZHCAWTUIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3/c1-2-9-22(10-3-1)11-8-16-28(21-29-20-23-12-6-7-18-30-23)17-15-27-25(19-28)24-13-4-5-14-26(24)31-27/h1-7,9-10,12-14,18,29,31H,8,11,15-17,19-21H2.
What are the key properties of N-[[3-(3-phenylpropyl)-1,2,4,9-tetrahydrocarbazol-3-yl]methyl]-1-pyridin-2-ylmethanamine?
N-[[3-(3-phenylpropyl)-1,2,4,9-tetrahydrocarbazol-3-yl]methyl]-1-pyridin-2-ylmethanamine has a molecular weight of 409.58 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-phenylpropyl)-1,2,4,9-tetrahydrocarbazol-3-yl]methyl]-1-pyridin-2-ylmethanamine is sourced from PubChem (CID 10287683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).