N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine

C16H22ClN3O — CID 59494685

IUPACN-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine
SMILESCOCCCn1cc(CNC2CC2)c2c(Cl)cc(C)nc21
InChIInChI=1S/C16H22ClN3O/c1-11-8-14(17)15-12(9-18-13-4-5-13)10-20(16(15)19-11)6-3-7-21-2/h8,10,13,18H,3-7,9H2,1-2H3
InChIKeyHKDXIBVIXPFQPN-UHFFFAOYSA-N
MW307.83 g/mol
LogP3.29
Rot. Bonds7

About N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine

N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine (PubChem CID 59494685) has the molecular formula C16H22ClN3O and a molecular weight of 307.83 g/mol. Its IUPAC name is N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine
PubChem CID59494685
Molecular FormulaC16H22ClN3O
Molecular Weight307.83 g/mol
Exact Mass307.15
IUPAC NameN-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine
SMILESCOCCCn1cc(CNC2CC2)c2c(Cl)cc(C)nc21
InChIInChI=1S/C16H22ClN3O/c1-11-8-14(17)15-12(9-18-13-4-5-13)10-20(16(15)19-11)6-3-7-21-2/h8,10,13,18H,3-7,9H2,1-2H3
InChIKeyHKDXIBVIXPFQPN-UHFFFAOYSA-N
XLogP3.29
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 53.29
H-Bond Donors ≤ 51
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 N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine (CID 59494685) is N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine is COCCCn1cc(CNC2CC2)c2c(Cl)cc(C)nc21.
What is the InChIKey of N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine?
The InChIKey is HKDXIBVIXPFQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-11-8-14(17)15-12(9-18-13-4-5-13)10-20(16(15)19-11)6-3-7-21-2/h8,10,13,18H,3-7,9H2,1-2H3.
What are the key properties of N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine?
N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine has a molecular weight of 307.83 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 59494685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).