N-[3-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]prop-2-enamide

C17H17Cl2N3O2 — CID 166405715

IUPACN-[3-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]prop-2-enamide
SMILESC=CC(=O)NCCC(=O)N1CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C17H17Cl2N3O2/c1-2-15(23)20-5-3-16(24)22-6-4-14-12(9-22)11-7-10(18)8-13(19)17(11)21-14/h2,7-8,21H,1,3-6,9H2,(H,20,23)
InChIKeyNIFXDLNIVROBEV-UHFFFAOYSA-N
MW366.25 g/mol
LogP3.05
Rot. Bonds4

About N-[3-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]prop-2-enamide

N-[3-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]prop-2-enamide (PubChem CID 166405715) has the molecular formula C17H17Cl2N3O2 and a molecular weight of 366.25 g/mol. Its IUPAC name is N-[3-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]prop-2-enamide
PubChem CID166405715
Molecular FormulaC17H17Cl2N3O2
Molecular Weight366.25 g/mol
Exact Mass365.07
IUPAC NameN-[3-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]prop-2-enamide
SMILESC=CC(=O)NCCC(=O)N1CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C17H17Cl2N3O2/c1-2-15(23)20-5-3-16(24)22-6-4-14-12(9-22)11-7-10(18)8-13(19)17(11)21-14/h2,7-8,21H,1,3-6,9H2,(H,20,23)
InChIKeyNIFXDLNIVROBEV-UHFFFAOYSA-N
XLogP3.05
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]prop-2-enamide?
The IUPAC name of N-[3-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]prop-2-enamide (CID 166405715) is N-[3-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]prop-2-enamide.
What is the SMILES notation for N-[3-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]prop-2-enamide?
The canonical SMILES for N-[3-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]prop-2-enamide is C=CC(=O)NCCC(=O)N1CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1.
What is the InChIKey of N-[3-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]prop-2-enamide?
The InChIKey is NIFXDLNIVROBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2/c1-2-15(23)20-5-3-16(24)22-6-4-14-12(9-22)11-7-10(18)8-13(19)17(11)21-14/h2,7-8,21H,1,3-6,9H2,(H,20,23).
What are the key properties of N-[3-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]prop-2-enamide?
N-[3-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]prop-2-enamide has a molecular weight of 366.25 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]prop-2-enamide is sourced from PubChem (CID 166405715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).