2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide

C28H22ClN3OS — CID 126220780

IUPAC2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide
SMILESO=C(CSc1ccc(Cl)cc1)N/N=C\c1cn(Cc2cccc3ccccc23)c2ccccc12
InChIInChI=1S/C28H22ClN3OS/c29-23-12-14-24(15-13-23)34-19-28(33)31-30-16-22-18-32(27-11-4-3-10-26(22)27)17-21-8-5-7-20-6-1-2-9-25(20)21/h1-16,18H,17,19H2,(H,31,33)/b30-16-
InChIKeyWETMPCKUBTZRRA-UHBFCERESA-N
MW484.02 g/mol
LogP6.74
Rot. Bonds7

About 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide

2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide (PubChem CID 126220780) has the molecular formula C28H22ClN3OS and a molecular weight of 484.02 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide
PubChem CID126220780
Molecular FormulaC28H22ClN3OS
Molecular Weight484.02 g/mol
Exact Mass483.12
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide
SMILESO=C(CSc1ccc(Cl)cc1)N/N=C\c1cn(Cc2cccc3ccccc23)c2ccccc12
InChIInChI=1S/C28H22ClN3OS/c29-23-12-14-24(15-13-23)34-19-28(33)31-30-16-22-18-32(27-11-4-3-10-26(22)27)17-21-8-5-7-20-6-1-2-9-25(20)21/h1-16,18H,17,19H2,(H,31,33)/b30-16-
InChIKeyWETMPCKUBTZRRA-UHBFCERESA-N
XLogP6.74
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]benzoic acid
CID 126217163
N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-naphthalen-1-ylsulfanylacetamide
CID 5075051
methyl 2-[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate
CID 126207824
2-(4-chlorophenyl)-N-[(Z)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126373063
[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]urea
CID 126388460
2-(4-chlorophenyl)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126149478
2-(4-chlorophenyl)-N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126376770
2-methyl-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]benzamide
CID 19060960
2-anilino-N-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126385953
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide
CID 126367952
N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126365049
methyl 5-[[3-[(E)-[[2-(4-methoxyphenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398448

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide (CID 126220780) is 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide is O=C(CSc1ccc(Cl)cc1)N/N=C\c1cn(Cc2cccc3ccccc23)c2ccccc12.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide?
The InChIKey is WETMPCKUBTZRRA-UHBFCERESA-N. The full InChI is InChI=1S/C28H22ClN3OS/c29-23-12-14-24(15-13-23)34-19-28(33)31-30-16-22-18-32(27-11-4-3-10-26(22)27)17-21-8-5-7-20-6-1-2-9-25(20)21/h1-16,18H,17,19H2,(H,31,33)/b30-16-.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide has a molecular weight of 484.02 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 126220780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).