(3-chlorophenyl) N-methyl-N-[2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-[1,2,4]triazolo[1,5-a]indol-5-yl]carbamate

C38H40ClN5O5S — CID 59941769

IUPAC(3-chlorophenyl) N-methyl-N-[2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-[1,2,4]triazolo[1,5-a]indol-5-yl]carbamate
SMILESCCCCCCCCOc1ccc(C)cc1OS(=O)Nc1cccc(-c2nc3cc4c(N(C)C(=O)Oc5cccc(Cl)c5)cccc4n3[nH]2)c1
InChIInChI=1S/C38H40ClN5O5S/c1-4-5-6-7-8-9-21-47-34-20-19-26(2)22-35(34)49-50(46)42-29-15-10-13-27(23-29)37-40-36-25-31-32(17-12-18-33(31)44(36)41-37)43(3)38(45)48-30-16-11-14-28(39)24-30/h10-20,22-25,42H,4-9,21H2,1-3H3,(H,40,41)
InChIKeyAYQFVMHRKWOEHH-UHFFFAOYSA-N
MW714.29 g/mol
LogP9.89
Rot. Bonds15

About (3-chlorophenyl) N-methyl-N-[2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-[1,2,4]triazolo[1,5-a]indol-5-yl]carbamate

(3-chlorophenyl) N-methyl-N-[2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-[1,2,4]triazolo[1,5-a]indol-5-yl]carbamate (PubChem CID 59941769) has the molecular formula C38H40ClN5O5S and a molecular weight of 714.29 g/mol. Its IUPAC name is (3-chlorophenyl) N-methyl-N-[2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-[1,2,4]triazolo[1,5-a]indol-5-yl]carbamate.

Molecular Properties

Compound Name(3-chlorophenyl) N-methyl-N-[2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-[1,2,4]triazolo[1,5-a]indol-5-yl]carbamate
PubChem CID59941769
Molecular FormulaC38H40ClN5O5S
Molecular Weight714.29 g/mol
Exact Mass713.24
IUPAC Name(3-chlorophenyl) N-methyl-N-[2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-[1,2,4]triazolo[1,5-a]indol-5-yl]carbamate
SMILESCCCCCCCCOc1ccc(C)cc1OS(=O)Nc1cccc(-c2nc3cc4c(N(C)C(=O)Oc5cccc(Cl)c5)cccc4n3[nH]2)c1
InChIInChI=1S/C38H40ClN5O5S/c1-4-5-6-7-8-9-21-47-34-20-19-26(2)22-35(34)49-50(46)42-29-15-10-13-27(23-29)37-40-36-25-31-32(17-12-18-33(31)44(36)41-37)43(3)38(45)48-30-16-11-14-28(39)24-30/h10-20,22-25,42H,4-9,21H2,1-3H3,(H,40,41)
InChIKeyAYQFVMHRKWOEHH-UHFFFAOYSA-N
XLogP9.89
TPSA110.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.29
LogP ≤ 59.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3-chlorophenyl) N-methyl-N-[2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-[1,2,4]triazolo[1,5-a]indol-5-yl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) N-methyl-N-[2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-[1,2,4]triazolo[1,5-a]indol-5-yl]carbamate?
The IUPAC name of (3-chlorophenyl) N-methyl-N-[2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-[1,2,4]triazolo[1,5-a]indol-5-yl]carbamate (CID 59941769) is (3-chlorophenyl) N-methyl-N-[2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-[1,2,4]triazolo[1,5-a]indol-5-yl]carbamate.
What is the SMILES notation for (3-chlorophenyl) N-methyl-N-[2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-[1,2,4]triazolo[1,5-a]indol-5-yl]carbamate?
The canonical SMILES for (3-chlorophenyl) N-methyl-N-[2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-[1,2,4]triazolo[1,5-a]indol-5-yl]carbamate is CCCCCCCCOc1ccc(C)cc1OS(=O)Nc1cccc(-c2nc3cc4c(N(C)C(=O)Oc5cccc(Cl)c5)cccc4n3[nH]2)c1.
What is the InChIKey of (3-chlorophenyl) N-methyl-N-[2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-[1,2,4]triazolo[1,5-a]indol-5-yl]carbamate?
The InChIKey is AYQFVMHRKWOEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClN5O5S/c1-4-5-6-7-8-9-21-47-34-20-19-26(2)22-35(34)49-50(46)42-29-15-10-13-27(23-29)37-40-36-25-31-32(17-12-18-33(31)44(36)41-37)43(3)38(45)48-30-16-11-14-28(39)24-30/h10-20,22-25,42H,4-9,21H2,1-3H3,(H,40,41).
What are the key properties of (3-chlorophenyl) N-methyl-N-[2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-[1,2,4]triazolo[1,5-a]indol-5-yl]carbamate?
(3-chlorophenyl) N-methyl-N-[2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-[1,2,4]triazolo[1,5-a]indol-5-yl]carbamate has a molecular weight of 714.29 g/mol, XLogP of 9.89, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) N-methyl-N-[2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-[1,2,4]triazolo[1,5-a]indol-5-yl]carbamate is sourced from PubChem (CID 59941769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).