5-methyl-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

C21H23N3O3 — CID 10893866

IUPAC5-methyl-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCn1c2c(c3ccccc31)CN(CCCOc1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C21H23N3O3/c1-22-20-6-3-2-5-18(20)19-15-23(13-11-21(19)22)12-4-14-27-17-9-7-16(8-10-17)24(25)26/h2-3,5-10H,4,11-15H2,1H3
InChIKeyAGLZDATUFHWVOH-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.91
Rot. Bonds6

About 5-methyl-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

5-methyl-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 10893866) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 5-methyl-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name5-methyl-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID10893866
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name5-methyl-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCn1c2c(c3ccccc31)CN(CCCOc1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C21H23N3O3/c1-22-20-6-3-2-5-18(20)19-15-23(13-11-21(19)22)12-4-14-27-17-9-7-16(8-10-17)24(25)26/h2-3,5-10H,4,11-15H2,1H3
InChIKeyAGLZDATUFHWVOH-UHFFFAOYSA-N
XLogP3.91
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 5-methyl-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 10893866) is 5-methyl-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 5-methyl-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 5-methyl-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is Cn1c2c(c3ccccc31)CN(CCCOc1ccc([N+](=O)[O-])cc1)CC2.
What is the InChIKey of 5-methyl-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is AGLZDATUFHWVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-22-20-6-3-2-5-18(20)19-15-23(13-11-21(19)22)12-4-14-27-17-9-7-16(8-10-17)24(25)26/h2-3,5-10H,4,11-15H2,1H3.
What are the key properties of 5-methyl-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
5-methyl-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 365.43 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 10893866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).