(NE)-N-[[5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]methylidene]hydroxylamine

C21H18ClN3O2 — CID 135802989

IUPAC(NE)-N-[[5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]methylidene]hydroxylamine
SMILESCOCc1c(/C=N/O)ncc2[nH]c3cccc(Cc4ccc(Cl)cc4)c3c12
InChIInChI=1S/C21H18ClN3O2/c1-27-12-16-18(11-24-26)23-10-19-21(16)20-14(3-2-4-17(20)25-19)9-13-5-7-15(22)8-6-13/h2-8,10-11,25-26H,9,12H2,1H3/b24-11+
InChIKeyPBDGFFXPMAUFFB-BHGWPJFGSA-N
MW379.85 g/mol
LogP4.91
Rot. Bonds5

About (NE)-N-[[5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]methylidene]hydroxylamine

(NE)-N-[[5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]methylidene]hydroxylamine (PubChem CID 135802989) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is (NE)-N-[[5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]methylidene]hydroxylamine
PubChem CID135802989
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name(NE)-N-[[5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]methylidene]hydroxylamine
SMILESCOCc1c(/C=N/O)ncc2[nH]c3cccc(Cc4ccc(Cl)cc4)c3c12
InChIInChI=1S/C21H18ClN3O2/c1-27-12-16-18(11-24-26)23-10-19-21(16)20-14(3-2-4-17(20)25-19)9-13-5-7-15(22)8-6-13/h2-8,10-11,25-26H,9,12H2,1H3/b24-11+
InChIKeyPBDGFFXPMAUFFB-BHGWPJFGSA-N
XLogP4.91
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (NE)-N-[[5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]methylidene]hydroxylamine (CID 135802989) is (NE)-N-[[5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]methylidene]hydroxylamine is COCc1c(/C=N/O)ncc2[nH]c3cccc(Cc4ccc(Cl)cc4)c3c12.
What is the InChIKey of (NE)-N-[[5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]methylidene]hydroxylamine?
The InChIKey is PBDGFFXPMAUFFB-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-27-12-16-18(11-24-26)23-10-19-21(16)20-14(3-2-4-17(20)25-19)9-13-5-7-15(22)8-6-13/h2-8,10-11,25-26H,9,12H2,1H3/b24-11+.
What are the key properties of (NE)-N-[[5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]methylidene]hydroxylamine?
(NE)-N-[[5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]methylidene]hydroxylamine has a molecular weight of 379.85 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]methylidene]hydroxylamine is sourced from PubChem (CID 135802989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).