5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carbaldehyde

C21H17ClN2O2 — CID 22417727

IUPAC5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carbaldehyde
SMILESCOCc1c(C=O)ncc2[nH]c3cccc(Cc4ccc(Cl)cc4)c3c12
InChIInChI=1S/C21H17ClN2O2/c1-26-12-16-19(11-25)23-10-18-21(16)20-14(3-2-4-17(20)24-18)9-13-5-7-15(22)8-6-13/h2-8,10-11,24H,9,12H2,1H3
InChIKeyBHIOQOPBVLRKAP-UHFFFAOYSA-N
MW364.83 g/mol
LogP4.92
Rot. Bonds5

About 5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carbaldehyde

5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carbaldehyde (PubChem CID 22417727) has the molecular formula C21H17ClN2O2 and a molecular weight of 364.83 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carbaldehyde.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carbaldehyde
PubChem CID22417727
Molecular FormulaC21H17ClN2O2
Molecular Weight364.83 g/mol
Exact Mass364.10
IUPAC Name5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carbaldehyde
SMILESCOCc1c(C=O)ncc2[nH]c3cccc(Cc4ccc(Cl)cc4)c3c12
InChIInChI=1S/C21H17ClN2O2/c1-26-12-16-19(11-25)23-10-18-21(16)20-14(3-2-4-17(20)24-18)9-13-5-7-15(22)8-6-13/h2-8,10-11,24H,9,12H2,1H3
InChIKeyBHIOQOPBVLRKAP-UHFFFAOYSA-N
XLogP4.92
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Nbbcc
CID 128618
4-Methoxymethyl-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 13041786
sec-butyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 14151061
6-Benzylamino-9H-beta-carboline-3-carboxylic acid methyl ester
CID 630326
1-methyl-1,6-dihydro-3H-furo[3',4':5,6]pyrido[3,4-b]indol-3-one
CID 10014421
methyl 4-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 12795669
2-(dimethylamino)ethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957536
Benzyl 9H-beta-carboline-3-carboxylate
CID 12957539
methyl 1-(4-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 11724599
3-Pyridinylmethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957538
2,2-dimethylpropyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 13837185
6-Cyclohexylamino-9H-beta-carboline-3-carboxylic acid methyl ester
CID 13837191

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carbaldehyde?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carbaldehyde (CID 22417727) is 5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carbaldehyde.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carbaldehyde?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carbaldehyde is COCc1c(C=O)ncc2[nH]c3cccc(Cc4ccc(Cl)cc4)c3c12.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carbaldehyde?
The InChIKey is BHIOQOPBVLRKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2/c1-26-12-16-19(11-25)23-10-18-21(16)20-14(3-2-4-17(20)24-18)9-13-5-7-15(22)8-6-13/h2-8,10-11,24H,9,12H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carbaldehyde?
5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carbaldehyde has a molecular weight of 364.83 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carbaldehyde is sourced from PubChem (CID 22417727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).