N,N-dimethyl-1-[4-(2,3,4,5,6-pentachlorophenyl)-1H-indol-3-yl]methanamine

C17H13Cl5N2 — CID 118845898

IUPACN,N-dimethyl-1-[4-(2,3,4,5,6-pentachlorophenyl)-1H-indol-3-yl]methanamine
SMILESCN(C)Cc1c[nH]c2cccc(-c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c12
InChIInChI=1S/C17H13Cl5N2/c1-24(2)7-8-6-23-10-5-3-4-9(11(8)10)12-13(18)15(20)17(22)16(21)14(12)19/h3-6,23H,7H2,1-2H3
InChIKeyVXKBXVWOYVYAPB-UHFFFAOYSA-N
MW422.57 g/mol
LogP7.16
Rot. Bonds3

About N,N-dimethyl-1-[4-(2,3,4,5,6-pentachlorophenyl)-1H-indol-3-yl]methanamine

N,N-dimethyl-1-[4-(2,3,4,5,6-pentachlorophenyl)-1H-indol-3-yl]methanamine (PubChem CID 118845898) has the molecular formula C17H13Cl5N2 and a molecular weight of 422.57 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-(2,3,4,5,6-pentachlorophenyl)-1H-indol-3-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-(2,3,4,5,6-pentachlorophenyl)-1H-indol-3-yl]methanamine
PubChem CID118845898
Molecular FormulaC17H13Cl5N2
Molecular Weight422.57 g/mol
Exact Mass419.95
IUPAC NameN,N-dimethyl-1-[4-(2,3,4,5,6-pentachlorophenyl)-1H-indol-3-yl]methanamine
SMILESCN(C)Cc1c[nH]c2cccc(-c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c12
InChIInChI=1S/C17H13Cl5N2/c1-24(2)7-8-6-23-10-5-3-4-9(11(8)10)12-13(18)15(20)17(22)16(21)14(12)19/h3-6,23H,7H2,1-2H3
InChIKeyVXKBXVWOYVYAPB-UHFFFAOYSA-N
XLogP7.16
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-(2,3,4,5,6-pentachlorophenyl)-1H-indol-3-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[4-(2,3,4,5,6-pentachlorophenyl)-1H-indol-3-yl]methanamine (CID 118845898) is N,N-dimethyl-1-[4-(2,3,4,5,6-pentachlorophenyl)-1H-indol-3-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[4-(2,3,4,5,6-pentachlorophenyl)-1H-indol-3-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[4-(2,3,4,5,6-pentachlorophenyl)-1H-indol-3-yl]methanamine is CN(C)Cc1c[nH]c2cccc(-c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c12.
What is the InChIKey of N,N-dimethyl-1-[4-(2,3,4,5,6-pentachlorophenyl)-1H-indol-3-yl]methanamine?
The InChIKey is VXKBXVWOYVYAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl5N2/c1-24(2)7-8-6-23-10-5-3-4-9(11(8)10)12-13(18)15(20)17(22)16(21)14(12)19/h3-6,23H,7H2,1-2H3.
What are the key properties of N,N-dimethyl-1-[4-(2,3,4,5,6-pentachlorophenyl)-1H-indol-3-yl]methanamine?
N,N-dimethyl-1-[4-(2,3,4,5,6-pentachlorophenyl)-1H-indol-3-yl]methanamine has a molecular weight of 422.57 g/mol, XLogP of 7.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-(2,3,4,5,6-pentachlorophenyl)-1H-indol-3-yl]methanamine is sourced from PubChem (CID 118845898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).