O-methyl N-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]carbamothioate

C22H21N3O3S — CID 10740159

IUPACO-methyl N-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]carbamothioate
SMILESCOCc1c(NC(=S)OC)ncc2[nH]c3ccc(OCc4ccccc4)cc3c12
InChIInChI=1S/C22H21N3O3S/c1-26-13-17-20-16-10-15(28-12-14-6-4-3-5-7-14)8-9-18(16)24-19(20)11-23-21(17)25-22(29)27-2/h3-11,24H,12-13H2,1-2H3,(H,23,25,29)
InChIKeyYHNCUZMFBAMPKE-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.78
Rot. Bonds6

About O-methyl N-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]carbamothioate

O-methyl N-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]carbamothioate (PubChem CID 10740159) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is O-methyl N-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]carbamothioate
PubChem CID10740159
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameO-methyl N-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]carbamothioate
SMILESCOCc1c(NC(=S)OC)ncc2[nH]c3ccc(OCc4ccccc4)cc3c12
InChIInChI=1S/C22H21N3O3S/c1-26-13-17-20-16-10-15(28-12-14-6-4-3-5-7-14)8-9-18(16)24-19(20)11-23-21(17)25-22(29)27-2/h3-11,24H,12-13H2,1-2H3,(H,23,25,29)
InChIKeyYHNCUZMFBAMPKE-UHFFFAOYSA-N
XLogP4.78
TPSA68.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-methyl N-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]carbamothioate?
The IUPAC name of O-methyl N-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]carbamothioate (CID 10740159) is O-methyl N-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]carbamothioate.
What is the SMILES notation for O-methyl N-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]carbamothioate?
The canonical SMILES for O-methyl N-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]carbamothioate is COCc1c(NC(=S)OC)ncc2[nH]c3ccc(OCc4ccccc4)cc3c12.
What is the InChIKey of O-methyl N-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]carbamothioate?
The InChIKey is YHNCUZMFBAMPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-26-13-17-20-16-10-15(28-12-14-6-4-3-5-7-14)8-9-18(16)24-19(20)11-23-21(17)25-22(29)27-2/h3-11,24H,12-13H2,1-2H3,(H,23,25,29).
What are the key properties of O-methyl N-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]carbamothioate?
O-methyl N-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]carbamothioate has a molecular weight of 407.50 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]carbamothioate is sourced from PubChem (CID 10740159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).