3-N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-1-N-(4-methoxyquinolin-2-yl)cyclohexane-1,3-diamine

C31H32N4O3S — CID 44534765

IUPAC3-N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-1-N-(4-methoxyquinolin-2-yl)cyclohexane-1,3-diamine
SMILESCOc1cc(NC2CCCC(NCc3cn(S(=O)(=O)c4ccccc4)c4ccccc34)C2)nc2ccccc12
InChIInChI=1S/C31H32N4O3S/c1-38-30-19-31(34-28-16-7-5-15-27(28)30)33-24-11-9-10-23(18-24)32-20-22-21-35(29-17-8-6-14-26(22)29)39(36,37)25-12-3-2-4-13-25/h2-8,12-17,19,21,23-24,32H,9-11,18,20H2,1H3,(H,33,34)
InChIKeyCRKRTZSDQVCDCH-UHFFFAOYSA-N
MW540.69 g/mol
LogP5.95
Rot. Bonds8

About 3-N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-1-N-(4-methoxyquinolin-2-yl)cyclohexane-1,3-diamine

3-N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-1-N-(4-methoxyquinolin-2-yl)cyclohexane-1,3-diamine (PubChem CID 44534765) has the molecular formula C31H32N4O3S and a molecular weight of 540.69 g/mol. Its IUPAC name is 3-N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-1-N-(4-methoxyquinolin-2-yl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Name3-N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-1-N-(4-methoxyquinolin-2-yl)cyclohexane-1,3-diamine
PubChem CID44534765
Molecular FormulaC31H32N4O3S
Molecular Weight540.69 g/mol
Exact Mass540.22
IUPAC Name3-N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-1-N-(4-methoxyquinolin-2-yl)cyclohexane-1,3-diamine
SMILESCOc1cc(NC2CCCC(NCc3cn(S(=O)(=O)c4ccccc4)c4ccccc34)C2)nc2ccccc12
InChIInChI=1S/C31H32N4O3S/c1-38-30-19-31(34-28-16-7-5-15-27(28)30)33-24-11-9-10-23(18-24)32-20-22-21-35(29-17-8-6-14-26(22)29)39(36,37)25-12-3-2-4-13-25/h2-8,12-17,19,21,23-24,32H,9-11,18,20H2,1H3,(H,33,34)
InChIKeyCRKRTZSDQVCDCH-UHFFFAOYSA-N
XLogP5.95
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-1-N-(4-methoxyquinolin-2-yl)cyclohexane-1,3-diamine?
The IUPAC name of 3-N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-1-N-(4-methoxyquinolin-2-yl)cyclohexane-1,3-diamine (CID 44534765) is 3-N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-1-N-(4-methoxyquinolin-2-yl)cyclohexane-1,3-diamine.
What is the SMILES notation for 3-N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-1-N-(4-methoxyquinolin-2-yl)cyclohexane-1,3-diamine?
The canonical SMILES for 3-N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-1-N-(4-methoxyquinolin-2-yl)cyclohexane-1,3-diamine is COc1cc(NC2CCCC(NCc3cn(S(=O)(=O)c4ccccc4)c4ccccc34)C2)nc2ccccc12.
What is the InChIKey of 3-N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-1-N-(4-methoxyquinolin-2-yl)cyclohexane-1,3-diamine?
The InChIKey is CRKRTZSDQVCDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3S/c1-38-30-19-31(34-28-16-7-5-15-27(28)30)33-24-11-9-10-23(18-24)32-20-22-21-35(29-17-8-6-14-26(22)29)39(36,37)25-12-3-2-4-13-25/h2-8,12-17,19,21,23-24,32H,9-11,18,20H2,1H3,(H,33,34).
What are the key properties of 3-N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-1-N-(4-methoxyquinolin-2-yl)cyclohexane-1,3-diamine?
3-N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-1-N-(4-methoxyquinolin-2-yl)cyclohexane-1,3-diamine has a molecular weight of 540.69 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-1-N-(4-methoxyquinolin-2-yl)cyclohexane-1,3-diamine is sourced from PubChem (CID 44534765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).