N-[(3-chloro-5-hydroxyphenyl)methyl]formamide;6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C20H21Cl2N3O2 — CID 153405503

IUPACN-[(3-chloro-5-hydroxyphenyl)methyl]formamide;6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCN1CCc2c([nH]c3ccc(Cl)cc23)C1.O=CNCc1cc(O)cc(Cl)c1
InChIInChI=1S/C12H13ClN2.C8H8ClNO2/c1-15-5-4-9-10-6-8(13)2-3-11(10)14-12(9)7-15;9-7-1-6(4-10-5-11)2-8(12)3-7/h2-3,6,14H,4-5,7H2,1H3;1-3,5,12H,4H2,(H,10,11)
InChIKeyVWVVHFHJIBOJMW-UHFFFAOYSA-N
MW406.31 g/mol
LogP4.10
Rot. Bonds3

About N-[(3-chloro-5-hydroxyphenyl)methyl]formamide;6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

N-[(3-chloro-5-hydroxyphenyl)methyl]formamide;6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 153405503) has the molecular formula C20H21Cl2N3O2 and a molecular weight of 406.31 g/mol. Its IUPAC name is N-[(3-chloro-5-hydroxyphenyl)methyl]formamide;6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound NameN-[(3-chloro-5-hydroxyphenyl)methyl]formamide;6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID153405503
Molecular FormulaC20H21Cl2N3O2
Molecular Weight406.31 g/mol
Exact Mass405.10
IUPAC NameN-[(3-chloro-5-hydroxyphenyl)methyl]formamide;6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCN1CCc2c([nH]c3ccc(Cl)cc23)C1.O=CNCc1cc(O)cc(Cl)c1
InChIInChI=1S/C12H13ClN2.C8H8ClNO2/c1-15-5-4-9-10-6-8(13)2-3-11(10)14-12(9)7-15;9-7-1-6(4-10-5-11)2-8(12)3-7/h2-3,6,14H,4-5,7H2,1H3;1-3,5,12H,4H2,(H,10,11)
InChIKeyVWVVHFHJIBOJMW-UHFFFAOYSA-N
XLogP4.10
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-hydroxyphenyl)methyl]formamide;6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of N-[(3-chloro-5-hydroxyphenyl)methyl]formamide;6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 153405503) is N-[(3-chloro-5-hydroxyphenyl)methyl]formamide;6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for N-[(3-chloro-5-hydroxyphenyl)methyl]formamide;6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for N-[(3-chloro-5-hydroxyphenyl)methyl]formamide;6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CN1CCc2c([nH]c3ccc(Cl)cc23)C1.O=CNCc1cc(O)cc(Cl)c1.
What is the InChIKey of N-[(3-chloro-5-hydroxyphenyl)methyl]formamide;6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is VWVVHFHJIBOJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2.C8H8ClNO2/c1-15-5-4-9-10-6-8(13)2-3-11(10)14-12(9)7-15;9-7-1-6(4-10-5-11)2-8(12)3-7/h2-3,6,14H,4-5,7H2,1H3;1-3,5,12H,4H2,(H,10,11).
What are the key properties of N-[(3-chloro-5-hydroxyphenyl)methyl]formamide;6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
N-[(3-chloro-5-hydroxyphenyl)methyl]formamide;6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 406.31 g/mol, XLogP of 4.10, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-hydroxyphenyl)methyl]formamide;6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 153405503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).